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 | pyrifenox_Z_CONF44_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.84464512; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF32_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85598744; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1065_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) | -1165.3688605; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1058_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) | -1165.3687322; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF167_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96696869; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF171_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96531284; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF169_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96583155; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF99_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) | -1165.3421408; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF160_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96855048; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF151_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96763481; Eh |
Results 2371-2380 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type