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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2022 | 24-DB_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25539729; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27419584; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF14_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26758633; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF15_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25554818; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF15_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27435945; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF15_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26768800; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF17_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25717317; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27620293; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF19_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26065643; Eh | |||
 | 8-Oct-2022 | 24-DB_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) | -1533.4717846; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.28104072; Eh | |||
 | 8-Oct-2022 | 24-DB_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) | -1533.4923329; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF19_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27421035; Eh | |||
 | 8-Oct-2022 | 24-DB_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) | -1533.4863985; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25639323; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27723479; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF1_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27104466; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF21_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25959215; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF21_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) | -1533.4706782; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27995074; Eh |