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 | imazalil_CONF56_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10258291; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF37_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.1480072; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF153_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52049675; Eh | |||
 | 10-Feb-2022 | imazalil_CONF68_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10797537; Eh | |||
 | 10-Feb-2022 | imazalil_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10759194; Eh | |||
 | 10-Feb-2022 | imazalil_CONF76_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10214664; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF154_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52065477; Eh | |||
 | 10-Feb-2022 | imazalil_CONF90_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.10789117; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF156_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.52069740; Eh | |||
 | 10-Feb-2022 | imazalil_CONF12_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.09583990; Eh |
Results 2011-2020 of 4613 (Search time: 0.003 seconds).
Discover
Calculation type