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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Oct-2022 | amisulbrom_CONF18_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.38003747; Eh | ||||
17-Jan-2023 | eptc_CONF46_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67355659; Eh | ||||
7-Oct-2022 | amisulbrom_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.40017222; Eh | ||||
8-Oct-2022 | ametoctradin_CONF1099_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51045694; Eh | ||||
15-Dec-2022 | piperalin_CONF43_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07616718; Eh | ||||
25-Apr-2023 | flumiclorac-pentyl_CONF346_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1805.21709853; Eh | ||||
7-Oct-2022 | amisulbrom_CONF27_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37992046; Eh | ||||
22-Sep-2023 | Phorate_CONF65_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.54278017; Eh | ||||
20-Sep-2022 | fluopyram_CONF104_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.57465285; Eh | ||||
7-Oct-2022 | ametoctradin_CONF272_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54532277; Eh |
Results 81-90 of 80443 (Search time: 0.008 seconds).
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Subject
- 253 Lewis acids
- 238 cannabinoid
- 238 silver
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
- 126 Dications
- 86 Acidity
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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
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