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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2022 | pyributicarb_CONF17_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40576447; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF17_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40611066; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39650937; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39650139; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41737133; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41739048; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40580273; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF18_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40592246; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39653851; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39667644; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41739106; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41764683; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40574312; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40614611; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39678804; Eh | |||
 | 14-Dec-2022 | pyributicarb_CONF20_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) | -1357.7081964; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39641891; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41750230; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41722745; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40587622; Eh |