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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Oct-2022 | ametoctradin_CONF289_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51253874; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF289_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54582943; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF289_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53668842; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51485002; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54842189; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF28_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) | -860.7968296; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF28_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53903180; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF28_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) | -860.7887131; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF290_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51247850; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF290_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54575648; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF290_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53657371; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF291_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51257562; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF291_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54588610; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF291_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53667582; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF292_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51254233; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF292_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54578640; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF292_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53668528; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF293_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51246087; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF293_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54502192; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF293_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53509144; Eh |