Search
Add filters:
Use filters to refine the search results.
- previous
- 1
- next
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
16-Apr-2024 | C54H72_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2SVPP | -2100.02259886; Eh |
Results 1-6 of 6 (Search time: 0.001 seconds).
Discover
Subject