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 | pefurazoate_CONF237_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) | -1165.3686335; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2330_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) | -1165.3673474; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85675663; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88866095; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF6_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.88368783; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF20_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85642486; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF23_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85689245; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF30_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85634051; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF31_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85631234; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF41_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84437940; Eh |
Results 4361-4370 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type