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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jan-2021 | B | Laconsay, Croix | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G(D,P) | - | |||
 | 9-Jan-2021 | B | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 4-Apr-2022 | B | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM062X | DEF2SVP | -835.981661421; Eh | |||
 | 5-Jul-2023 | B | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | DEF2SVP | -7963.60303733; Eh | |||
 | 29-Aug-2023 | B | DeSnoo, William | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -1384.67287913; Eh | |||
 | 8-Jun-2020 | B(OH)2B(OH)2_B3LYP | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP DEF2TZVPP/FIT | -2003.24305310; Eh | |||
 | 8-Jun-2020 | B(OH)2B(OH)2_M06-L | Chamkin, Aleksandr | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RM06L | DEF2TZVPP DEF2TZVPP/FIT | -2003.06716204; Eh | |||
 | 9-Jan-2021 | B-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 9-Jan-2021 | B-TS | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 9-Jan-2021 | B-TS-b | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RB3LYP | 6-31G(D) | - | |||
 | 3-May-2023 | B1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1760.62970189; Eh | |||
 | 3-May-2023 | B1-TS_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DLPNO-CCSD(T) | aug-cc-pVTZ; aug-cc-pVTZ/C | -1756.00436293; Eh | |||
 | 13-Jul-2023 | B10Br10_(2-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -25991.7383985; Eh | |||
 | 13-Jul-2023 | B10Br10_(2-)_to_1-B10Br9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -25991.6081947; Eh | |||
 | 13-Jul-2023 | B10Br10_(2-)_to_2-B10Br9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -25991.6217595; Eh | |||
 | 13-Jul-2023 | B10Cl10_(2-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4851.80116278; Eh | |||
 | 13-Jul-2023 | B10Cl10_(2-)_to_1-B10Cl9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4851.66087756; Eh | |||
 | 13-Jul-2023 | B10Cl10_(2-)_to_2-B10Cl9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4851.67554610; Eh | |||
 | 13-Jul-2023 | B10I10_(2-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -3227.37795275; Eh | |||
 | 13-Jul-2023 | B10I10_(2-)_to_1-B10l9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Structure | RB3LYP | DEF2QZVPP | -3227.26037316; Eh |