Browsing by Author Pulgar Rubio, Antonio
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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_CONF35_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27405771; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF35_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) | -1533.4856786; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF38_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27878376; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF38_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27221842; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF3_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25975492; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27868081; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF3_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27190419; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF41_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27584499; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF41_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26958851; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27884685; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF43_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27242373; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF4_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25521406; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27683026; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27019127; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26166709; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_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) | -1533.4732828; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.28063375; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_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) | -1533.4926588; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27366355; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF5_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) | -1533.4864347; Eh |