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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Jul-2023 | 1-B10I9_to_2-B10I9 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -2929.39170814; Eh | ||||
13-Jul-2023 | 1-B10Cl9(CO)_to_2-B10Cl9(CO) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4504.83780583; 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 | B10Br10_(2-)_to_2-B10Br9_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -25991.6217595; Eh | ||||
13-Jul-2023 | 1-B10Br9_to_2-B10Br9 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -23417.3234473; Eh | ||||
13-Jul-2023 | 1-B10Cl9_to_2-B10Cl9_(Cl) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -4391.38811298; Eh | ||||
13-Jul-2023 | 1-B10I9_to_2-B10I9_(I) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2QZVPP | -2929.40902882; Eh |
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