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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Oct-2023 | FY_7b | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -1404.02086580; Eh | ||||
2-Oct-2023 | FY_5b | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -1616.09434985; Eh | ||||
13-Jul-2023 | B6Br5(OC)_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -13134.0358805; Eh | ||||
13-Jul-2023 | B6I5N2_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -1748.10719560; Eh | ||||
13-Jul-2023 | B6I5(CO)_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -1751.93716794; Eh | ||||
13-Jul-2023 | B6Br5_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -13020.6296772; Eh | ||||
13-Jul-2023 | 1-B10Br9(CO)_(-)_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23530.8209178; Eh | ||||
13-Jul-2023 | 1-B10Br9N2_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23526.9946113; Eh | ||||
13-Jul-2023 | 1-B10Br9Ar_(-) | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23944.9219024; Eh | ||||
13-Jul-2023 | 1-B10Br9Ne_(-) | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2QZVPP | -23546.3181493; Eh |
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