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_CONF21_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86364386; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF27_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) | -1265.1531875; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF3_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) | -1265.1555178; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF24_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86347290; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF26_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86324395; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF34_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86304027; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF37_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86252602; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF38_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86348217; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF4_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86309816; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF40_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86125427; Eh |
Results 2181-2190 of 4613 (Search time: 0.002 seconds).
Discover
Calculation type