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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-D_CONF7_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1454.61459402; Eh | |||
 | 8-Oct-2022 | 24-D_CONF7_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) | -1454.8004208; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF10_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25686606; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27598155; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF11_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25657922; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27564716; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF11_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26892732; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF12_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25603744; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27504625; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF12_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26849546; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF13_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.25590939; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.27487784; Eh | |||
 | 8-Oct-2022 | 24-DB_CONF13_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1533.26828312; Eh | |||
 | 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 |