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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2022 | fluopyram_CONF100_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) | -1860.9117835; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF947_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53516323; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF91_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55171933; Eh | |||
 | 15-Dec-2022 | piperalin_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07332520; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF790_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53570498; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF1700_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54238083; Eh | |||
 | 20-Sep-2022 | fluopyram_CONF90_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1860.55159645; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF170_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54606225; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF748_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53551118; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF80_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94200268; Eh |
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