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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Apr-2024 | Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2497.90263495; Eh | |||
| 16-Apr-2024 | C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2100.02259886; Eh | |||
 | 13-Dec-2023 | B12I8SCN_1-_NPA | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | -3172.5253426; Eh | |||
 | 13-Dec-2023 | B12I10_2- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3277.06894090; Eh | |||
 | 13-Dec-2023 | B12I11_1- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3574.91871522; Eh | |||
 | 13-Dec-2023 | B12I11_1-_NPA | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RB3LYP | DEF2TZVPP | -3574.9187152; Eh | |||
 | 13-Dec-2023 | B12I9_1- | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -2979.15267746; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -2994.89837560; Eh | |||
 | 13-Dec-2023 | 1-2S_3CN_B12I9SCN_2- | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3470.43691453; Eh | |||
 | 13-Dec-2023 | 1S_2CN-B12I10SCN_1- | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3768.24509713; Eh |
Results 41-50 of 56 (Search time: 0.002 seconds).