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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Oct-2022 | ametoctradin_CONF298_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54503519; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF298_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53511060; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF299_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51248174; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF299_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54502441; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF299_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53507373; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF29_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) | -860.7652839; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51489111; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54845844; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF29_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) | -860.7968245; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF29_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) | -860.7887115; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF29_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53908572; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50911447; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53334812; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF300_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51245611; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF300_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54587577; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF300_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53668320; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF301_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50801883; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF301_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53088190; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF302_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51370170; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF302_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54683513; Eh |