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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Sep-2023 | Phorate_CONF494_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56200202; Eh | ||||
22-Sep-2023 | Phorate_CONF412_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56015936; Eh | ||||
22-Sep-2023 | Phorate_CONF422_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56367063; Eh | ||||
22-Sep-2023 | Phorate_CONF421_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56398432; Eh | ||||
22-Sep-2023 | Phorate_CONF418_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56332503; Eh | ||||
22-Sep-2023 | Phorate_CONF417_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56342739; Eh | ||||
22-Sep-2023 | Phorate_CONF413_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56013406; Eh | ||||
22-Sep-2023 | Phorate_CONF420_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56206372; Eh | ||||
22-Sep-2023 | Phorate_CONF419_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56338964; Eh | ||||
22-Sep-2023 | Phorate_CONF42_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56152001; Eh |
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- 253 Lewis acids
- 242 silver
- 238 cannabinoid
- 238 THC
- 168 Silver
- 168 Tautomerism
- 161 Carbocations
- 126 Amides
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