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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_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2994.94323735; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -2993.07971889; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2499.20799146; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -2497.89259208; Eh | |||
| 13-Dec-2023 | 1-2-3S_5CN_10X_B12I7SCN_1-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -2874.61098713; Eh | |||
| 13-Dec-2023 | 1-2S_3CN_B12I9SCN_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3470.37086678; Eh | |||
| 13-Dec-2023 | B12I11_CH3S | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -4013.15396870; Eh | |||
| 13-Dec-2023 | B12I11_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3574.96765488; Eh |
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