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. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2024 | im3-cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.42234456; Eh | ||||
8-Jan-2024 | im2 | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.43133404; Eh | ||||
8-Jan-2024 | cisc-cisd | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.45195323; Eh | ||||
8-Jan-2024 | cisd-cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UB3LYP | DEF2SVP | -2466.45137683; Eh | ||||
8-Jan-2024 | cisd | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45635920; Eh | ||||
8-Jan-2024 | cis | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -2466.45241788; Eh | ||||
17-May-2024 | /thermal/Fe3Mn2/cc2 cc2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10484.9558723; Eh | ||||
17-May-2024 | /thermal/Fe4Mn1/a3 a3-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6514257; Eh | ||||
17-May-2024 | /thermal/Fe4Mn1/a2 a2-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6271559; Eh | ||||
17-May-2024 | /thermal/Fe4Mn1/a1 a1-opt | Phung, Quan | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UB3LYP | DEF2TZVP DEF2SVP GEN | -10597.6597723; Eh |
Results 11-20 of 111 (Search time: 0.002 seconds).
Discover
Program name
- 111 Gaussian
Calculation type