ioChem-BD Browse module - collection page
G1_other Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
Please use this identifier to cite or link to this collection:
DOI: 10.19061/iochem-bd-6-123
No other publication derived
Browse
Collection's Items (Sorted by Submit Date in Descending order): 2661 to 2680 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | nuarimol_CONF7_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88688356; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF8_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88791033; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF9_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88855463; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88409646; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF14_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88239222; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF15_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88228333; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF16_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88176732; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF17_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88120824; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88364054; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88209287; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88310226; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88145288; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88153303; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88211381; Eh | |||
 | 10-Feb-2022 | nuarimol_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1399.88308125; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF1_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.22339982; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF18_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.22318091; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.22320161; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.21909796; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.21786313; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2661 to 2680 of 4613
Discover
Calculation type