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 | oxpoconazole_CONF388_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51139857; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF396_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51014627; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF381_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51109040; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF384_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51141057; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF64_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2971707; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF376_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51110682; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF379_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51072461; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF55_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1580.2969816; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF358_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51061712; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF320_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51123858; Eh |
Results 571-580 of 4613 (Search time: 0.001 seconds).
Discover
Calculation type