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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_CONF284_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54518532; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF284_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53636380; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF285_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51276658; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF285_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54578288; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF285_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53602109; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF286_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51256914; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF286_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54588209; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF286_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53666815; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF287_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51233593; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF287_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54489539; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF287_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53499892; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF288_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51252270; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF288_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54578231; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF288_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53668901; Eh | |||
 | 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 |