Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2023 | B12I10_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3277.02117545; Eh | |||
 | 13-Dec-2023 | B12I11_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3574.96765488; Eh | |||
 | 16-Apr-2024 | Ni_bpy_bpy_bpy_B12F12_0_M=3_G16_B3LYP+GD3BJ;def2SVPP;SF_ | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVPP | -4489.64233690; 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 | 1S_2CN-B12I10SCN_2-_R | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3768.32223823; Eh | |||
| 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 | |||
 | 13-Dec-2023 | B12I11H_1-_R | Kawa, Sebastian | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVPP | -3575.56565697; Eh |
Results 11-17 of 17 (Search time: 0.001 seconds).