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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_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 | |||
 | 8-Oct-2022 | 24-DB_CONF21_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) | -1533.4913675; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF21_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27275885; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27800387; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF22_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27135794; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF23_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27051347; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF25_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25964943; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF25_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) | -1533.4706783; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27924436; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF25_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27313983; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF25_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) | -1533.4856764; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27760352; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF26_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27118882; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF28_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25864221; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27930837; Eh |