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 | nuarimol_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88120824; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF5_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86304472; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF539_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) | -1165.3683172; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF50_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86269498; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF18_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.24235497; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF529_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) | -1165.3698277; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23581645; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF51_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86328743; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF50_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) | -1165.3694365; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF587_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02575381; Eh |
Results 4171-4180 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type