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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_CONF73_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41735991; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF73_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41737410; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40593553; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF73_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40610232; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF74_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39623350; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF74_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39675414; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41727990; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF74_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41727317; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40591075; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF74_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40619243; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF75_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39641909; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF75_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39430185; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41744746; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF75_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) | -1357.7279462; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF75_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41620493; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF75_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40612785; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF75_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40484560; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF76_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39651444; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF76_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39424802; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF76_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41776088; Eh |