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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Mar-2024 | /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | - | |||
 | 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 | 2-B10Br9(H2O)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23493.9116862; Eh | |||
 | 13-Jul-2023 | 2-B10Cl9(OC)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4504.80986313; Eh | |||
 | 13-Jul-2023 | B12Br11(H2O)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -28692.3244640; Eh | |||
 | 13-Jul-2023 | 1-B10Cl9Kr_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -7145.26756119; Eh | |||
 | 13-Jul-2023 | 2-B10Cl9Xe_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -4720.90670605; Eh | |||
 | 13-Jul-2023 | 1-B10I9He_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -2932.32587922; Eh | |||
 | 13-Jul-2023 | B6Cl5(CO)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -2564.15696563; Eh | |||
 | 13-Jul-2023 | B6Br5Kr_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -15774.4879120; Eh |
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