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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF22_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95612199; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF229_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95701575; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF212_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95513178; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF213_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95713704; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF205_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95544347; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF31_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2891605; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF173_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95599866; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF230_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2864398; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF232_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2856131; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF213_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2872637; Eh |
Results 241-250 of 4613 (Search time: 0.001 seconds).
Discover
Calculation type