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_CONF160_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96855048; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF157_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96779515; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF42_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85594593; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF156_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96858766; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF43_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.85584981; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF81_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) | -1165.3407256; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF10_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.96664547; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF780_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) | -1165.3403533; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF76_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) | -1165.3429541; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF88_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97880297; Eh |
Results 4521-4530 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type