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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2023 | cyclopyrimorate_CONF11_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47742028; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47748769; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47761129; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47751930; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47654135; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47572021; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47648005; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47631934; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47646345; Eh | ||||
8-May-2023 | cyclopyrimorate_CONF42_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1661.47499527; Eh |
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