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. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Feb-2023 | B3LYP_complex_l132 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2435.3786735; Eh | ||||
14-Feb-2023 | B3LYP_complex_l95 | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-311++G(D,P) GEN | -2356.6989743; Eh | ||||
1-Feb-2024 | /Geometry_benchmark Pc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -3447.24590499; Eh | ||||
1-Feb-2024 | /Geometry_benchmark SubPc-B3LYP | Escayola, Silvia | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -1735.95934345; Eh |
Results 1-4 of 4 (Search time: 0.0 seconds).
Discover
Program name
- 4 Gaussian
Calculation type