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 | triflumizole_E_CONF126_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97488654; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF115_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97515892; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1456_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) | -1165.3410772; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF148_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) | -1165.3423249; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1400_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) | -1165.3395436; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF102_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97858323; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF83_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95750933; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF85_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95340799; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF87_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95725535; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF359_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95512468; Eh |
Results 261-270 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type