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 | pyrifenox_Z_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84632419; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF21_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84637105; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF22_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84637868; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF25_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84630046; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF34_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84419634; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF33_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84416843; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF32_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) | -1265.1333725; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF30_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) | -1265.1333627; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF145_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) | -1580.273735; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF272_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52266459; Eh |
Results 3491-3500 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type