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 | 3_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4236.3287045; Eh | |||
 | 8-Jan-2024 | 3_P1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4236.3146584; Eh | |||
 | 8-Jan-2024 | 3_Cl | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3785.1843967; Eh | |||
 | 8-Jan-2024 | 3_Cl_H2O_C_C_Prod | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4012.2167923; Eh | |||
 | 8-Jan-2024 | 3_Cl_H2O_P2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4012.0716583; Eh | |||
 | 8-Jan-2024 | 3_Cl_H2O_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4012.0558091; Eh | |||
 | 8-Jan-2024 | TS_3_H2O_O2 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4312.7664963; Eh | |||
 | 8-Jan-2024 | 3_H2O_P1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4312.8004486; Eh | |||
 | 8-Jan-2024 | 3_Cl_P1 | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -3935.5811683; Eh | |||
 | 8-Jan-2024 | 3_H2O | Borowski, Tomasz | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | DEF2TZVP | -4162.4128095; Eh |
Results 11-20 of 25 (Search time: 0.001 seconds).
Discover
Calculation type
Method
- 25 UB3LYP