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_CONF356_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.51980552; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF753_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) | -2276.9608764; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF362_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52104677; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF364_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52099619; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF367_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52121038; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF369_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52111724; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF25_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) | -1265.1341104; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF26_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) | -1265.1333626; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF377_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52175549; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF379_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52130394; Eh |
Results 3681-3690 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type