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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jan-2024 | B12I11_C8H7SO3_H_isomer2 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.77256775; Eh | |||
| 31-Jan-2024 | B12I11_C8H7SO3_H_isomer3 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.74256830; Eh | |||
| 31-Jan-2024 | B12I11_C8H7SO3_H_isomer1 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -4508.78880683; Eh | |||
| 31-Jan-2024 | C8H7SO3H | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -933.789586636; Eh | |||
| 31-Jan-2024 | B12I11 | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -3574.91871578; Eh | |||
| 16-Apr-2024 | C54H72_Ni_byp_byp_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -4597.98040448; Eh | |||
| 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 | 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 | |||
| 16-Apr-2024 | Ni_bpy_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2993.02954747; Eh | |||
| 16-Apr-2024 | Ni_bpy_bpy_2+_M=1_G16_B3LYP+GD3BJ;def2TZVPP;SF_ | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -2499.22312705; Eh |
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