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_CONF172_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49242323; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF175_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49220547; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF180_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49288286; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF309_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3636803; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2386_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3621249; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2304_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1165.3635466; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.86910707; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.86915232; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF9_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.86536148; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF17_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88657958; Eh |
Results 1841-1850 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type