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_CONF202_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49097316; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF204_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49216655; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF212_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49291226; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF224_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49286987; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF225_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49219456; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF227_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49170489; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF229_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49284231; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF17_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) | -1265.1534628; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF18_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) | -1265.153463; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF276_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49349474; Eh |
Results 3251-3260 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type