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_CONF198_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96535227; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF199_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96668531; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF197_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96966278; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF209_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96380163; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF205_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96701002; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF2_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.1348412; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF85_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49403909; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF83_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49296413; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF84_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49404148; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF208_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2276.9648058; Eh |
Results 3131-3140 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type