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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_CONF769_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56284430; Eh | ||||
22-Sep-2023 | Phorate_CONF661_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56355350; Eh | ||||
22-Sep-2023 | Phorate_CONF686_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56394563; Eh | ||||
22-Sep-2023 | Phorate_CONF665_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56210736; Eh | ||||
22-Sep-2023 | Phorate_CONF662_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56309371; Eh | ||||
22-Sep-2023 | Phorate_CONF658_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56299542; Eh | ||||
22-Sep-2023 | Phorate_CONF664_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56263274; Eh | ||||
22-Sep-2023 | Phorate_CONF684_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56393618; Eh | ||||
22-Sep-2023 | Phorate_CONF667_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56271425; Eh | ||||
22-Sep-2023 | Phorate_CONF68_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1963.56356777; Eh |
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- 253 Lewis acids
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- 168 Tautomerism
- 161 Carbocations
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