property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | metadata string | has_forces bool | has_stress bool | element_filter string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_41be607a2f518529a41fd52a1 | 41be607a2f518529a41fd52a18b64750b4cb0d24c13cd22abdcb7f909608050755e3e677a82a0668292fe310233a7a4e71b7586b921fc02fa28162f40e756486 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,715.62452 | [
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PO_30688eee4c33af302813c1e2f | 30688eee4c33af302813c1e2f40fadca34c2a0075687603d4aeb5a4d2af01e7b985982402a59c3eb6f299f1787ebca0b91fb08c12433c153f939b0e2bb96e8b4 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -7,870.899721 | [
[
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_78a3d60e5fb6781389deff301 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | 78a3d60e5fb6781389deff3018bae9a246bd6c855b7394f60c7776f71734061ff2d7579a587c33b2cf594d94614874183bd5cb94a1c20e9ad122647671704b78 | [
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PO_78716682724c7f09fed81c1f7 | 78716682724c7f09fed81c1f76925418cd084943e20a641b8cd01b849d9c9eb2c7527839f47f8808d36bf420abdaaec14862a36d50ebfb7709f50b726e927ec3 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,073.619682 | [
[
0,
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0
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_5f54359942d4640aceaffce3e | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | 5f54359942d4640aceaffce3e86bc37433a425f372b5ffffa0c8c8c909d7e73b5a52f8deb2cf8c379c881923c03fb2e151b7528e1a3598adbc567ae0a180b9c9 | [
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35
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0,
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PO_d7efb97893aeb6d333872655a | d7efb97893aeb6d333872655a177be28228feb06586105724fe31f6cfd1a7ab7c199d80147d73558fcfe4946acc80ede7abadf045be043279595870de821c69d | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,522.753934 | [
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_7f4bd27f9e033742bde8e31c6 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | 7f4bd27f9e033742bde8e31c62e568c187024304cbe9116887c5bf73be942b6946e009689d514417c94c276f8f2e625332a7cb19f79f650439f8b789b4b570b3 | [
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PO_992bc92a92c4037a6f2914587 | 992bc92a92c4037a6f29145870aea9d4e9ed38ca793700bd96f36f73c6094a14360e9155975496397731019480029204b6699cdaae20dd52b6ece6f44435f27b | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,524.893764 | [
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[
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] | null | null | null | null | null | null | null | 8.098371 | 8.098371 | null | CO_c5b7dde7474e502bcae89e825 | c5b7dde7474e502bcae89e8251c4bee9acc9bfaf5c3f9458fe6f58a62b85c8161eef323ddd2fef0a235e4dec999c961896bea4368ee75282b1367f0ac65a463c | f21ad6b572640c23bb128734248cacfd8fcd8ea44a20592af73379b0b1a8f8acd25c0d9548abdb3e647548a11520d6de7a8c3dc3b365da10d82e9bd7c87c4f4a | [
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[
-0.358234167098999,
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] | [
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false
] | CN | CN | AB | [
"C",
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6,
7
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0,
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PO_b9dd4d42acdfa83bbc9b3ab77 | b9dd4d42acdfa83bbc9b3ab77100a9086128305cc3a972b517fd057719505202e8f708708030782305415cb3b6173daf9efc722307cdb41a3ece6e6a2e6e8e18 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.852058 | [
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] | null | null | null | null | null | null | null | 0.846072 | 0.846072 | null | CO_b7585eb049aa8b6638b499036 | b7585eb049aa8b6638b4990360dc2189bce6991bbf2a212769cf66e6869a3a931b777fc44a482ca4e46cb61145d1804508746c1ccf5df422879e3d5b17449c9e | 484372de637324bde21eac5e03de9ec4ae01ce1ed89a52cd97ca7399bc4f14188e58b0908f04f6240d19ea5a409c5f056bb338f90657e0fc3a50391c90c01a87 | [
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] | [
false,
false,
false
] | Br2 | Br | A | [
"Br"
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1
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35,
35
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000001"
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PO_b78bb8746dae0fcb7993cc692 | b78bb8746dae0fcb7993cc6924c551c63c6f7b09bad008e2bcb15400aaca1c1dd7329a335882021ee261768fb922ab79e0d66c7256e0ff638d3e9cb9499ec58e | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,524.933599 | [
[
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[
3.855813097508057,
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] | null | null | null | null | null | null | null | 5.530282 | 5.530282 | null | CO_f399a21a8c13df3f6beefacee | f399a21a8c13df3f6beefacee45479d7623c98ec567ccfab0f42c0a6bd7f2c9befe27885ede6c2dd02fca290e239dd7848876b1bccd33f9636cb6e65c3d550e1 | 4c43f11b64a2192cac5059c6ff077ae5b44b4de81b9fbe01adb8e3f5fcf929b26dbbe9d9eb803c45909372aab19882cd50ad928dc4fff31f154fb080802f326b | [
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] | [
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false,
false
] | CN | CN | AB | [
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0.5
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6,
7
] | 2 | 2 | 0 | [
0,
0,
0
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PO_9ae4f0b9e39d6c167a81ed9f4 | 9ae4f0b9e39d6c167a81ed9f49676d71115b75d4d417e3ea678decebbe75086c82a6453b7e400bb1fc75e2805dad5efcc0c43a22bd73d233530fcd91789b6129 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.929863 | [
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[
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] | [
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false,
false
] | I2 | I | A | [
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1
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53,
53
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000003"
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PO_929d1271312aa33614583e023 | 929d1271312aa33614583e023bf23a866b281c5f4fbad2c1520cac015c5938fa2fe9c8ba40ce29e285ce641ccdc6e3248b8efceeac6e8c0bba9ffc7524394fc6 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,081.0867 | [
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[
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0.053180547508105205
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] | null | null | null | null | null | null | null | 1.72405 | 1.72405 | null | CO_e0226012060a6df375531eff0 | e0226012060a6df375531eff078646b3cedc04576117c77d5bdf84cec605941c0e002632333dc040b16b9b8111f1f572b00a930e00ea0c2f916a7faf34588a05 | e0226012060a6df375531eff078646b3cedc04576117c77d5bdf84cec605941c0e002632333dc040b16b9b8111f1f572b00a930e00ea0c2f916a7faf34588a05 | [
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] | [
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false
] | O2 | O | A | [
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1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000004"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,O, |
PO_d4987643a04e4930868d5cb92 | d4987643a04e4930868d5cb922c00214dfbf359fabc1e044d08ee63589bf760ca188ccdd163286b323a6f7e323ce0b7f471deb65b52f5324b9b02086ea5d5a74 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.438239 | [
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] | null | null | null | null | null | null | null | 0 | 0 | null | CO_8ffa330f77d7ffd8ff83f74cc | 8ffa330f77d7ffd8ff83f74cc78a7e4df543aedb5e7b81e3030de5ad45fff46f62e7314be0bb3b3b765766d423220a35dda296b0a17ed472ef55bdd00c3e6f3e | 8ffa330f77d7ffd8ff83f74cc78a7e4df543aedb5e7b81e3030de5ad45fff46f62e7314be0bb3b3b765766d423220a35dda296b0a17ed472ef55bdd00c3e6f3e | [
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] | [
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false,
false
] | HCl | ClH | AB | [
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] | [
17,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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PO_746edfc103c290da2dc5f09ea | 746edfc103c290da2dc5f09ea023d05cc648346edb3c64412169f50ec4a7c2f6dd801599b297ae1e0e72e6d66b8b5b9b94033c19b40a0064739bb2a1fa7d5b97 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,087.867556 | [
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],
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] | null | null | null | null | null | null | null | 1.150531 | 1.150531 | null | CO_5d2d4779077c36d5c501fdea4 | 5d2d4779077c36d5c501fdea4770e55a07e0b7a7682951af6cbcee19df6788bddb5378545ee820885e224d371af784b4ac9167e51d990a3369a8124c4a13ce40 | 5d2d4779077c36d5c501fdea4770e55a07e0b7a7682951af6cbcee19df6788bddb5378545ee820885e224d371af784b4ac9167e51d990a3369a8124c4a13ce40 | [
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] | [
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false,
false
] | HBr | BrH | AB | [
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0.5,
0.5
] | [
35,
1
] | 2 | 2 | 0 | [
0,
0,
0
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PO_76a4dcd0c9202f6f73170df88 | 76a4dcd0c9202f6f73170df88e6f021796a12e54423957bd516f3708ba32df13142b0104c7e8fe6247e0dc54c18c85d80636c62491c88d5b1efdf3eabb9c0d0f | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.542877 | [
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PO_637bbeca7a3b321024267ecc9 | 637bbeca7a3b321024267ecc902d9744ee975cad3ec0971c6df8963ba3aac0e2977707f271906bb67a2ee87d75706c75cdfecf33a476d3e104ec015239d302b5 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,087.388411 | [
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PO_37b0281b08ef78dcde1cf131e | 37b0281b08ef78dcde1cf131e5abd391cc8becb9f6f4bc58aec87fe4fd06266eba23f9397489f4b3bfe9a3cfdaeef24228c33d08261375f4039298003801f999 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.915523 | [
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PO_fcc3605325d0682faf2c0bd0e | fcc3605325d0682faf2c0bd0ed3f3cc7731be885cd28d18b70850118b17d2f1c94354422f96444ddc4fad03031f5f9d2c4038f4530667f92c73098c778a8ec1a | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,978.800854 | [
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PO_a6f924dddacdc55b0ba412682 | a6f924dddacdc55b0ba41268288ff03d752c4f48136d7488067ef5526e96a5b3a20add7d3d9edc1a684ef7984439c3ffa0505e6a44cce354a74a3ee4ffa11054 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -12,537.540312 | [
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[
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] | [
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false,
false
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0.5
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17,
1
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PO_88d248f90211b40662a97f4dc | 88d248f90211b40662a97f4dc3fa41f20504f1d6a48309b4e80bd6b04ea9823e5907087df6f943f42fc2982d7a5a21744b5d5b0474d3324a322d71b4ca7269af | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,087.86258 | [
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[
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] | [
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false
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0.5
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35,
1
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PO_2d74093e975226b97321b865b | 2d74093e975226b97321b865b714f045d0159fb1e394cee45d6cc8caec82381075feffca517ae62eae6497b32d76a5bc62100c45c1920a853deed7b67758856b | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.877512 | [
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[
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35
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[
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1
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PO_24845752c82aea468c52c73bc | 24845752c82aea468c52c73bc2a981858e0b3255648c1927434d51326024741ed82fc1c122493f939e513885fec4d24afa4c51df60023a21b9fdc237e91598e8 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -3,531.464268 | [
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[
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false
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0.5
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8
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0,
0
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0
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8
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PO_167153ed2024ca51856be344d | 167153ed2024ca51856be344d71f92301c4b51eb49ced653326c5c21812b608e4f19d06b214898eb7360899fcc5ae0a3022810d4bde7e37fc533d57560f2e049 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,087.321546 | [
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[
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35
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false
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16,
17
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0,
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PO_9af3f465b851a5db461f63d32 | 9af3f465b851a5db461f63d3283668d919d1d6bb0537754d86561fb593c3e936f492609ad174c2254bd273b69e8642b7906a57d80452043959e36cdf427e0412 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,063.036998 | [
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6
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false
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8,
35
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0,
0,
0
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] | null | null | null | null | null | null | null | 12.386343 | 12.386343 | null | CO_dac1f3b2dc09cd3012799458f | dac1f3b2dc09cd3012799458f5a181ff08c817e5b4f1f7c9082af557410eb86a9bd113d51087b582568bca81abf0afb6b3916325b6cae459657e8e41bf8d16ad | f7962b4580c3167ad1dc2415b901cb5cb584368512598c370f284dec6b70db6ee5cb72eec33c69c703482387bdba319f152bc52b4c361f8c27187e7069260728 | [
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false
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6,
6
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0,
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0
] | [
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7
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[
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17,
17
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0
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] | [
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false,
false
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0.5
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17,
1
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0,
0,
0
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[
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[
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false
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0.5
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16,
17
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0,
0,
0
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[
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false
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53,
1
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0,
0
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[
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0.019458813592791557,
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false,
false
] | HF | FH | AB | [
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0.5
] | [
9,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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[
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false
] | HBr | BrH | AB | [
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0.5
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35,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
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[
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] | [
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35
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[
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53
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35
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1
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[
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] | [
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false
] | ClO | ClO | AB | [
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8,
17
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0,
0,
0
] | [
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53,
1
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0
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17
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53
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] | [
false,
false,
false
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8
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[
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[
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false,
false
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[
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false,
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] | [
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[
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0.5
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1
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PO_7eab60107a02613eebbf75b20 | 7eab60107a02613eebbf75b20aeffd073606cbb9ae206cab28bf014c118918d903ad9c900c4c64a03495265a0d4cb48873f1ddd5558b09d3992077b4c23285df | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.879878 | [
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[
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[
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35,
35
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0,
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0
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[
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] | CN | CN | AB | [
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0.5
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6,
7
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0,
0,
0
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17
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17
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8
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PO_881b05e0cab0aaa9dbc526fa4 | 881b05e0cab0aaa9dbc526fa458f43831f7eb8988adc8ede6814b2ed4823a6426a3c6824a35c7a52c55be643fa78f25e9fb636bedc20d8fcd1e4df80417be762 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -72,116.621756 | [
[
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0.3243714275830212,
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[
0.8022441017366524,
-0.3243714275830212,
0.14816846968199432
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] | null | null | null | null | null | null | null | 0.877933 | 0.877933 | null | CO_f23963a4cc43c5ab751e7d86c | f23963a4cc43c5ab751e7d86c15426f047b0e5dd95bed8285ddc3a11cb3f3a8193876056dc7e33863ab481b1e5beeb43a7a5f5adcd66a7f15323ab31e23fed79 | 750d247b0e4d88e6edc861ee08bc4ca09a7fc7e4776570f203bc18496153dc0b737ce19514c3fc60afffc7220057eee2b5d6b6ab9e85af8ede1d72cc2eed0832 | [
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[
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[
-0.2895534038543701,
0.11774696409702301,
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] | [
false,
false,
false
] | BrO | BrO | AB | [
"Br",
"O"
] | [
0.5,
0.5
] | [
8,
35
] | 2 | 2 | 0 | [
0,
0,
0
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] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br,O, |
PO_9b363575a02ea49c84a67adda | 9b363575a02ea49c84a67adda1c4e14dffe0a9cd0017d388fc050d945c8c1b4de669288737be56db3877e57292ece94adf9759ca712e280d174b1f042ea85227 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -25,041.319269 | [
[
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[
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0.23117057650636907,
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] | null | null | null | null | null | null | null | 0.719913 | 0.719913 | null | CO_e36157e99baa2c2aa7c155d2b | e36157e99baa2c2aa7c155d2bd2fc14064a9cf952e06e7cb9087a3502f55d5cbd6eda1ec72376f2ccc4732b4b18b4447b1a7c6be48198a252578039dae688f18 | 08dab850b0661f6e158ac680d7873959696a6a3a0c11e0ba1faf8d46ce734170bca3f1b1c763d072fc55e896b39b4ecd7b4f909561d3c6bdc45e651689138eb6 | [
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],
[
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0.3206925392150879,
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] | [
false,
false,
false
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17,
17
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0,
0,
0
] | [
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] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl, |
PO_e7b9c6e3217cec77f51258008 | e7b9c6e3217cec77f512580085cb49e7b8daaba9efe8e005246743d0a551e9f4a1d09652c842f3f1b4e7013b19196b6ceec006fe0482f61790cf2d93e5d8a159 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.94417 | [
[
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[
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0.23947919983898083,
0.014164774019969278
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] | null | null | null | null | null | null | null | 0.335062 | 0.335062 | null | CO_a44e9e6a95d47041b51c3faa1 | a44e9e6a95d47041b51c3faa10dce22f61ec55f1374348d9f4ab390c24f40526dc93af61584ff4c31fb858c2445b1a937b392aa6fdceb3f7cb42d7bc94a30ae7 | c1641a1c771a2308af051eae53b6cfb9fe5a7c68e00cad2f00f72caa6b71af8cb492180f73cb6ce5fc17c4e4e8287870165362d6431e2e2c8df9384dbd0bc655 | [
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[
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[
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] | [
[
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],
[
-0.9343440532684326,
0.9603232145309448,
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] | [
false,
false,
false
] | I2 | I | A | [
"I"
] | [
1
] | [
53,
53
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000071"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,I, |
PO_ffb3e17428cbecff250d12cf9 | ffb3e17428cbecff250d12cf98e87c7288c8b326996321fe204d9f88604905fb9e3da8c8a1f6ffb7dcb3fbdb255b8a6fd2c90559c630abe29c3e5609d851dae7 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -8,127.470039 | [
[
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[
0.013470267581984573,
0.1697850211308186,
0.0003371230717775605
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] | null | null | null | null | null | null | null | 0.170319 | 0.170319 | null | CO_945e2cfa258481f3f97d7af45 | 945e2cfa258481f3f97d7af45bd9199a06c4959ea1ba7a3b331db0db33663ae50e085f9864566b4093256d14c0c16fbb0e17aa4bff6b660d8eac2697f555005c | f72ec56e3a897419adde79edd6fa2b27684ea0df849ae77badd97739d901257de2e30fc989540e008e27ec2d17feef3076bcbc4820dea0c8a039868e79e073fb | [
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[
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[
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[
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[
-0.1282765120267868,
-1.6162312030792236,
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] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000072"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,H,I, |
PO_9c89ddaf6f96984b3b283c4e3 | 9c89ddaf6f96984b3b283c4e35d5efee877e3df3afbeabcbd7957c5868eefd80a105af59cf25fcd316a47fb6393a172f6af97ec45ba6d2ddb18fa338aba4ce52 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -23,355.842102 | [
[
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],
[
0.11755423920168405,
-0.13068270430378676,
0.004139013601349545
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] | null | null | null | null | null | null | null | 0.175824 | 0.175824 | null | CO_5047dfe9e655e7a6565e8ad71 | 5047dfe9e655e7a6565e8ad712125cfc254d3e4873c35d82ade636dcc2f2f676eaf50faf0f6d0185afe15c7139bd113655537e3ddd49fe6f9df488b1c468f002 | 24f30ddb55d29fb4f9a107ded9a34497780d189ec6665948fec051900c5a62b353f51190d30c610addd169798e266ce4fcddc1155b32f48a6c3362916ef47e46 | [
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[
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] | [
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],
[
-0.6945757269859314,
0.7751510739326477,
-0.026900148019194603
]
] | [
false,
false,
false
] | ClS | ClS | AB | [
"Cl",
"S"
] | [
0.5,
0.5
] | [
16,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000073"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,S, |
PO_3a523f3132def2c68d57d9c8b | 3a523f3132def2c68d57d9c8b0082a5183703378f28008ee5716cf0f684d0ab2458c6c13e6bbea5d2dceaaa0b9b5f6250a97141fb2a141cf1a95fe42ebfaddc6 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -8,127.419936 | [
[
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[
1.1366593388838384,
0.978501515606717,
0.061405764247912956
]
] | null | null | null | null | null | null | null | 1.501076 | 1.501076 | null | CO_d76f4bf52a42614eceaae235e | d76f4bf52a42614eceaae235e732c642e7c2a290f8232b2b7244765cfd049fc64fb1a03704c24bc3d8265c6899095b57e1b6c63bac8f7ae8499b1eca0b23cb11 | d76f4bf52a42614eceaae235e732c642e7c2a290f8232b2b7244765cfd049fc64fb1a03704c24bc3d8265c6899095b57e1b6c63bac8f7ae8499b1eca0b23cb11 | [
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[
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[
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] | [
[
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],
[
1.1663419008255005,
1.0041018724441528,
0.06291283667087555
]
] | [
false,
false,
false
] | HI | HI | AB | [
"H",
"I"
] | [
0.5,
0.5
] | [
53,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000074"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,H,I, |
PO_35116b79b4728d9537835a953 | 35116b79b4728d9537835a953f982a4e31bfdf7f4608825c31ef352b8a15d8c30677cc972f514330b0d0531ce0b66772380fc9df096a630f396db1a4b9ea5c65 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.76893 | [
[
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[
0.8258403513459959,
-1.1391907444020608,
0.02670918728417548
]
] | null | null | null | null | null | null | null | 1.407296 | 1.407296 | null | CO_7d87459c353ade1a82c2d0e1c | 7d87459c353ade1a82c2d0e1ca3c1c18dbe30b3d638fff04dd349d7787768ee7599c635debf353ed1100e42c40a92a457fa8ac32a816670148193e7e5ce76627 | 11696a12696b23e2e01899c019606d1e97cc15498ac99660fafc8ef73020d1f7f512c3acb1d7f42e36db576a0137256843f514077732c536b986fe832365ce5e | [
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[
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[
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] | [
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],
[
-0.7255168557167053,
0.9984460473060608,
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] | [
false,
false,
false
] | Br2 | Br | A | [
"Br"
] | [
1
] | [
35,
35
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000075"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br, |
PO_0d16c12b13030d25252987189 | 0d16c12b13030d25252987189a72fe4ef636b7f75ef652e7ce99680ce891d5fb8ae74fae344e8140367d81b8ef6178274ed7348959d2a59d194fe78d73c5985f | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -72,116.651509 | [
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],
[
-0.13906455265992068,
0.1419432628192025,
-0.0061540387219528835
]
] | null | null | null | null | null | null | null | 0.198808 | 0.198808 | null | CO_df506a24b444366d7b4c9bc84 | df506a24b444366d7b4c9bc849c7ab67e024e31ab645307d8ce64bb9d1db020cde9a14e755cf28bc067698e23ef357e12b8d66394001b76a1bfb0303411f4c04 | 26ba66d735d83bf8139a250ba6e608b7e721a847600741f7a06c723e0a4c8203f4633f07f1ede55f3d46bdb5aa3150098d242cead809030931b84dce885776e6 | [
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] | [
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[
-0.21188826858997345,
0.2177843153476715,
-0.008524046279489994
]
] | [
false,
false,
false
] | BrO | BrO | AB | [
"Br",
"O"
] | [
0.5,
0.5
] | [
8,
35
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000076"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br,O, |
PO_28b56796148eba8df342e6cac | 28b56796148eba8df342e6cace8cb856eeddc6167e10646eebcc737cc082411e40edf69717eca1343837d3db539e8160419a0fe57e177ac31f44208426988d73 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -4,081.161837 | [
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],
[
-0.13252844797956218,
-0.1506678906744928,
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]
] | null | null | null | null | null | null | null | 0.20077 | 0.20077 | null | CO_7a18fec32ad2025fbc0ae5bf5 | 7a18fec32ad2025fbc0ae5bf5ca67fed265786a1b47a653659149dd614a60e914a3988d2f40ed53b70c6730a4e86e1d95f0914c2a0d447eaee2bf272b65da3ad | 48c01cb5a58cef2ba460b945c95c411677763a40bdd011a3ba814a6e66e3eb7dbd26da7ce415788f29ab317b60d2f5e9f764b72f1cc86448b74e6366aff75963 | [
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[
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[
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] | [
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[
-0.5205641984939575,
-0.5827327966690063,
-0.021113092079758644
]
] | [
false,
false,
false
] | O2 | O | A | [
"O"
] | [
1
] | [
8,
8
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000077"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,O, |
PO_f16d108b3afcef5db303d5103 | f16d108b3afcef5db303d5103c4027b71d207944b1fec7731fe9fc257824f018b7c6f51294cf614584de223ebddca25cd868ef2bc6adb6213d1bd511c1fedda4 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -70,087.851 | [
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[
1.1783778562177076,
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]
] | null | null | null | null | null | null | null | 1.242798 | 1.242798 | null | CO_2f6d7ead2389cb301b4609131 | 2f6d7ead2389cb301b460913193829d492689c4b28704e919600625de1f8152ac709ca5340e7b6f7617da0bc51fdcd6e926012e0ee6d269ed793de9b334681b2 | a027989b5a256bccb76de4c294cfbfeebb365995520c5c36156e5db78eaf75ec81ccc702bfe78f619863a7c8656d0e8dd96982e70c45121885b1f9bdafea797c | [
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[
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] | [
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[
-1.3970191478729248,
0.44455453753471375,
0.14789392054080963
]
] | [
false,
false,
false
] | HBr | BrH | AB | [
"Br",
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] | [
0.5,
0.5
] | [
35,
1
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000078"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br,H, |
PO_756ebcca7874dda5c59d97ca9 | 756ebcca7874dda5c59d97ca9bd9a7a6a3467c879c4fbe0e903c8d0df028aababf2f77c42dc06fff3cd5441da8f0d0d55565bf16ba6e4d9062f0b7188fadb994 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -21,663.643149 | [
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0
]
] | [
[
0.4657897353172302,
-0.47879505157470703,
0.01870761811733246
],
[
-0.4077953100204468,
0.41918134689331055,
-0.01637837290763855
]
] | [
false,
false,
false
] | NO | NO | AB | [
"N",
"O"
] | [
0.5,
0.5
] | [
7,
8
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000089"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,N,O, |
PO_548f69abd3759bbadcb88e394 | 548f69abd3759bbadcb88e394927121fdf110149e2839721cf88763b755b2d3f65f4ab6d8ba1d1a36625136766b198c31f5995869a1547228f12f273722de9f6 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -23,355.831228 | [
[
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],
[
0.3161017307551891,
0.4391898071277721,
0.033897940839915444
]
] | null | null | null | null | null | null | null | 0.542178 | 0.542178 | null | CO_f2c3cf5b117595c3ca2e707b3 | f2c3cf5b117595c3ca2e707b3fb37becb595b109f826748bf8656600b6c8aefce40cdfb870e3634ba4d7a8d538ec14113c8ebede1555e74b348b759c8e388f56 | f2c3cf5b117595c3ca2e707b3fb37becb595b109f826748bf8656600b6c8aefce40cdfb870e3634ba4d7a8d538ec14113c8ebede1555e74b348b759c8e388f56 | [
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[
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[
0,
0,
0
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] | [
[
-0.6508954763412476,
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],
[
0.5886518955230713,
0.8176838755607605,
0.06621832400560379
]
] | [
false,
false,
false
] | ClS | ClS | AB | [
"Cl",
"S"
] | [
0.5,
0.5
] | [
16,
17
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000090"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl,S, |
PO_5299ddf77baf096d505e7808a | 5299ddf77baf096d505e7808a446a9397c9a23298d53721aa6ae99d415f3e78e9ac8e93144634396e5873bd0e0af89de6a5906431ad00842de4f3cfeaf940a6b | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -140,142.870608 | [
[
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0.017995923705709876
],
[
-0.4947301647162532,
-0.3500267710244558,
-0.017995923705709876
]
] | null | null | null | null | null | null | null | 0.606301 | 0.606301 | null | CO_e80df61425fa5b4d158516514 | e80df61425fa5b4d158516514f438467cb5d59a9645e11785e670c527e9d0fa0554294a84870d2112bd1d2bb8f21ff58455bdb3097280faa418796fe4be0fde4 | e80df61425fa5b4d158516514f438467cb5d59a9645e11785e670c527e9d0fa0554294a84870d2112bd1d2bb8f21ff58455bdb3097280faa418796fe4be0fde4 | [
[
0,
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[
0,
0,
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[
0,
0,
0
]
] | [
[
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],
[
0.9648298621177673,
0.6867598295211792,
0.04553471505641937
]
] | [
false,
false,
false
] | Br2 | Br | A | [
"Br"
] | [
1
] | [
35,
35
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000091"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Br, |
PO_02f988efb9c9ec4974d1fbc6a | 02f988efb9c9ec4974d1fbc6a78c4cfb6b2ba5a6260a06d723c56db52aacef11d9baf54d45e7eed777d55e492efb2fed633d78ef80dc1270db23b12e0a30838a | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -16,222.736461 | [
[
1.657604730507895,
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0.08325474343993959
],
[
-1.657604730507895,
1.95494434875788,
-0.08325474343993959
]
] | null | null | null | null | null | null | null | 2.564448 | 2.564448 | null | CO_34c42aba07a100b784fa6f43e | 34c42aba07a100b784fa6f43e0a4a4e416afbf441c8184a06975b252523db883220aff9a145eaadaa6418943f7f4dee8dfec69239638d6743101c0cbb1ce0e6b | b2daf862b2ed453976eb542653725d7ae0d339e55820c499b7d9375931210d571d689b38425352a3f28697abdeee97b7a41498aa89f6c5d530f4f7cacb7ee035 | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.8092734813690186,
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0.042077165096998215
],
[
-0.8092734813690186,
0.9701864123344421,
-0.042077165096998215
]
] | [
false,
false,
false
] | I2 | I | A | [
"I"
] | [
1
] | [
53,
53
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000092"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,I, |
PO_2633d3b55774b0f93892cb270 | 2633d3b55774b0f93892cb270ddfdc0ea8c7bb8e2be5680a1701c541b29611c50bec05ff553dbb5c108dc9e0bd08f6e6346b3808029d06f710f9de646dbd1fba | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -3,531.436374 | [
[
-1.8278393347711954,
2.0066223434659025,
-0.10808651105501825
],
[
1.8278393347711954,
-2.0066223434659025,
0.10808651105501825
]
] | null | null | null | null | null | null | null | 2.716471 | 2.716471 | null | CO_1a8e2b67be448118855ea2679 | 1a8e2b67be448118855ea2679828be8a7e3582f5ad381ef33f96ef060c50c54276496d6d69def63657afaf7f9b62cf1371adf6651132fd4545b3ff06367ab3f5 | ab3b07217b708d2166a00d624cbf81fedd975f740f9ad58c6456b18aa09e3a2d97832f9b6b5d4994918548daebcfffdf135ffeefc884f571f39a5cea45309f75 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4764132797718048,
-0.5231084227561951,
0.028260255232453346
],
[
-0.4170961081981659,
0.4579773545265198,
-0.024741632863879204
]
] | [
false,
false,
false
] | NO | NO | AB | [
"N",
"O"
] | [
0.5,
0.5
] | [
7,
8
] | 2 | 2 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000093"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,N,O, |
PO_f39b0f5e294f169e96c3d41a8 | f39b0f5e294f169e96c3d41a8da1febb1525e12b73a0868f4be2549a094f8efc775bda4e5dc69c41542ef33e7205f40f567e1e459239c591623b6af4c00433c4 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -2,062.795289 | [
[
5.213245728044989,
-5.3578583617883915,
0.20909595728399466
],
[
-5.213245728044989,
5.3578583617883915,
-0.20909595728399466
]
] | null | null | null | null | null | null | null | 7.478522 | 7.478522 | null | CO_7b41329efd80e107698aa9ef9 | 7b41329efd80e107698aa9ef9bbe7be019ed9624ab4c60a2822a13a1a4dd43f1e3d08af24981d7fb2771e008e27b6faf0c67a5b1aa3ed828aa205a29a6c3ac5d | e85d43b03abd9dc6bb0709b19b71a59c6fe289d63778686fec412dccc4c7807e9745f4b568233f999c236b1104031ca4892598b938edccca989885da58d3ad16 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.4154999852180481,
-0.4269999861717224,
0.016699999570846558
],
[
-0.4154999852180481,
0.4269999861717224,
-0.016699999570846558
]
] | [
false,
false,
false
] | C2 | C | A | [
"C"
] | [
1
] | [
6,
6
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000094"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,C, |
PO_09a817b4596ce432f2e06d962 | 09a817b4596ce432f2e06d962281bb6fd5b6223133b1b859a9b636f4325c5e361aef56b0ded33909739e4dafc177f3683280758a0b6d243060e4d2f8aea201a8 | 2026-05-26T16:10:09 | DS_skz6qt7fghs8_0 | 1 | ORCA 6.0.1 | DFT-B97-3c | -25,041.329161 | [
[
-0.04496906046020784,
-0.34162954747026486,
-0.008154665663773776
],
[
0.04496906046020784,
0.34162954747026486,
0.008154665663773776
]
] | null | null | null | null | null | null | null | 0.344673 | 0.344673 | null | CO_3b55b9dacb2ccb57089b1924d | 3b55b9dacb2ccb57089b1924dfbe4919b8f3e872791e3797860d90a5e9a228edfd155edbafc91188ff0e3f0c6581a6b71694db3ca3aa7d40100512b00157e16d | f24a28f9ec193872c46e7c2313e6bb9b1bd0ac7b53a1ba1579030627893290ba9e0979ab3a977d2bed6c427781e4cf281d5067c1e0a409a28b8284d7e4cef3dd | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.13349765539169312,
1.0227969884872437,
0.02508760243654251
],
[
-0.13349765539169312,
-1.0227969884872437,
-0.02508760243654251
]
] | [
false,
false,
false
] | Cl2 | Cl | A | [
"Cl"
] | [
1
] | [
17,
17
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"AIMNet2__002__0000095"
] | null | {"input": {"basis_set": "def2-mTZVP (composite, part of B97-3c)", "counterpoise_correction": "gCP (composite, part of B97-3c)", "description": "Energy and forces are reported without the dispersion contribution. Neutral and charged systems used an identical SCF setup for methodological consistency. ", "dispersion_corre... | true | false | ,Cl, |
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