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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_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39660498; Eh | |||
 | 14-Dec-2022 | pyributicarb_CONF24_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) | -1357.708197; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39678846; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41744929; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41769680; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF24_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40598329; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF24_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40622314; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39669759; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39660926; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41756414; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41757481; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40611242; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF25_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40609023; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39672383; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39689376; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41721344; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.41783727; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40579848; Eh | |||
 | 6-Jun-2023 | pyributicarb_CONF26_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.40570451; Eh | |||
 | 15-Dec-2022 | pyributicarb_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39649818; Eh |