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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Dec-2022 | pyributicarb_CONF76_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1357.7268903; Eh | ||||
6-Jun-2023 | pyributicarb_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41608802; Eh | ||||
15-Dec-2022 | pyributicarb_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40625378; Eh | ||||
6-Jun-2023 | pyributicarb_CONF76_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40498674; Eh | ||||
15-Dec-2022 | pyributicarb_CONF77_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39651641; Eh | ||||
6-Jun-2023 | pyributicarb_CONF77_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39619441; Eh | ||||
15-Dec-2022 | pyributicarb_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41732498; Eh | ||||
6-Jun-2023 | pyributicarb_CONF77_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41725598; Eh | ||||
15-Dec-2022 | pyributicarb_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40590129; Eh | ||||
6-Jun-2023 | pyributicarb_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40585597; Eh | ||||
15-Dec-2022 | pyributicarb_CONF78_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39432417; Eh | ||||
6-Jun-2023 | pyributicarb_CONF78_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39429541; Eh | ||||
15-Dec-2022 | pyributicarb_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41534372; Eh | ||||
6-Jun-2023 | pyributicarb_CONF78_octanol | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1357.7279462; Eh | ||||
6-Jun-2023 | pyributicarb_CONF78_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41605521; Eh | ||||
15-Dec-2022 | pyributicarb_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40383894; Eh | ||||
6-Jun-2023 | pyributicarb_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40502073; Eh | ||||
15-Dec-2022 | pyributicarb_CONF79_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39647090; Eh | ||||
6-Jun-2023 | pyributicarb_CONF79_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39410666; Eh | ||||
15-Dec-2022 | pyributicarb_CONF79_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41685434; Eh |