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_CONF84_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97709860; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF85_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97721807; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1264.86928327; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF71_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) | -1165.3421327; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF75_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97563391; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF76_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97747402; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF72_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97869647; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF71_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97657449; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF605_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) | -1165.3419174; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF60_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) | -1165.3423788; Eh |
Results 2721-2730 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type