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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Mar-2024 | /benchmark TS1_b3lyp | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UB3LYP | 6-31G(D,P) | -772.778957220; Eh | |||
 | 28-Mar-2024 | TS1 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -772.392133399; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_mpw1pw91 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UmPW1PW91 | 6-31G(D,P) | -772.569484865; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_wb97xd | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | 6-31G(D,P) | -772.512979475; Eh | |||
 | 28-Mar-2024 | /benchmark TS1_pbe0 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UPBE1PBE | 6-31G(D,P) | -771.893751218; Eh | |||
 | 28-Mar-2024 | TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.080408078; Eh | |||
 | 28-Mar-2024 | TS5 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.054706022; Eh | |||
 | 28-Mar-2024 | TS4 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.068437805; Eh | |||
 | 28-Mar-2024 | TS2 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UM062X | 6-31G(D,P) | -815.093113887; Eh |
Results 1-9 of 9 (Search time: 0.002 seconds).