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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Dec-2023 | B12I8SCN_1SCN_2-3-5X_e5 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3172.41975412; Eh | ||||
13-Dec-2023 | B12I10SCN-1SCN-2X_e2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.21173343; Eh | ||||
13-Dec-2023 | B12I11_C2H6S_+000 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4053.11464815; Eh | ||||
13-Dec-2023 | B12I10SCN-1NCS-2X | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24052159; Eh | ||||
13-Dec-2023 | B12I10SCN-1_2-SCN | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24016693; Eh | ||||
13-Dec-2023 | B12I8SCN_12S-34CN | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3172.43712237; Eh | ||||
13-Dec-2023 | B12I10SCN_1S-e3_2NC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.23260862; Eh | ||||
13-Dec-2023 | B12I8SCN_123S-4CN | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3172.52623298; Eh | ||||
13-Dec-2023 | B12I10SCN_1S-e3_2CN | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24509713; Eh | ||||
15-Dec-2023 | B12I11H_H | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3576.15549677; Eh |
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