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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | vernolate_CONF19_gas | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -922.160285; Eh | |||
 | 17-Jan-2023 | vernolate_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98075919; Eh | |||
 | 17-Jan-2023 | vernolate_CONF19_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) | -922.1744104; Eh | |||
 | 17-Jan-2023 | vernolate_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99609854; Eh | |||
 | 17-Jan-2023 | vernolate_CONF19_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -922.1655246; Eh | |||
 | 17-Jan-2023 | vernolate_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98649700; Eh | |||
 | 17-Jan-2023 | vernolate_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97992019; Eh | |||
 | 17-Jan-2023 | vernolate_CONF1_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) | -922.1746118; Eh | |||
 | 17-Jan-2023 | vernolate_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99529257; Eh | |||
 | 17-Jan-2023 | vernolate_CONF1_water | Pulgar Rubio, Antonio | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -922.1657137; Eh | |||
 | 17-Jan-2023 | vernolate_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98562894; Eh | |||
 | 17-Jan-2023 | vernolate_CONF200_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97747284; Eh | |||
 | 17-Jan-2023 | vernolate_CONF200_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99332334; Eh | |||
 | 17-Jan-2023 | vernolate_CONF200_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98418200; Eh | |||
 | 17-Jan-2023 | vernolate_CONF201_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97735661; Eh | |||
 | 17-Jan-2023 | vernolate_CONF201_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99300244; Eh | |||
 | 17-Jan-2023 | vernolate_CONF201_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98343849; Eh | |||
 | 17-Jan-2023 | vernolate_CONF202_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.97751275; Eh | |||
 | 17-Jan-2023 | vernolate_CONF202_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.99230859; Eh | |||
 | 17-Jan-2023 | vernolate_CONF202_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -921.98283675; Eh |