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. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Oct-2022 | ametoctradin_CONF790_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53570498; Eh | ||||
7-Oct-2022 | ametoctradin_CONF1700_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54238083; Eh | ||||
20-Sep-2022 | fluopyram_CONF90_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55159645; Eh | ||||
7-Oct-2022 | ametoctradin_CONF170_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54606225; Eh | ||||
7-Oct-2022 | ametoctradin_CONF748_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53551118; Eh | ||||
18-Jan-2023 | cafenstrole_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94200268; Eh | ||||
17-Jan-2023 | eptc_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67589031; Eh | ||||
7-Oct-2022 | ametoctradin_CONF224_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54527146; Eh | ||||
7-Oct-2022 | amisulbrom_CONF34_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37971806; Eh | ||||
8-Oct-2022 | ametoctradin_CONF1029_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51133446; Eh |
Results 41-50 of 80443 (Search time: 0.009 seconds).
Discover
Subject
- 253 Lewis acids
- 238 cannabinoid
- 238 silver
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 Dications
- 86 Acidity
- next >
Calculation type
Method
- 710 DLPNO-CCSD(T)
- 312 RKS
- 308 DFT
- 26 casscf
- 26 UKS
- 24 ROHF
- 17 RHF
- 10 HFFRAGMENTINTERACTION
- 4 dlpno-ccsd(t)
- 4 HFTyp
- next >