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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Dec-2022 | piperalin_CONF275_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08797212; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1028_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51163404; Eh | |||
 | 18-Jan-2023 | pethoxamid_CONF40_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42446673; Eh | |||
 | 15-Dec-2022 | piperalin_CONF37_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07596676; Eh | |||
 | 23-Dec-2022 | piperalin_CONF273_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.08896310; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1026_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51003962; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF95_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55151857; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1701_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54242332; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF250_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54542052; Eh | |||
 | 12-Jun-2017 | Pt211_1HCl3Ptsurf | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -118.60490238; eV |
Results 81-90 of 81456 (Search time: 0.007 seconds).
Discover
Subject
- 253 Lewis acids
- 242 silver
- 238 cannabinoid
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 density functional theory
- 126 Dications
- next >
Calculation type