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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Jan-2023 | eptc_CONF47_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67520451; Eh | ||||
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_CONF1958_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54197783; Eh | ||||
7-Oct-2022 | ametoctradin_CONF947_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53516323; Eh | ||||
9-Sep-2022 | fluindapyr_2_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1237.14501794; Eh | ||||
7-Oct-2022 | ametoctradin_CONF944_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53562943; Eh | ||||
18-Jan-2023 | pethoxamid_CONF389_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1288.42576603; Eh | ||||
18-Jan-2023 | cafenstrole_CONF82_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94195104; Eh | ||||
7-Oct-2022 | amisulbrom_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.40186702; Eh | ||||
8-Oct-2022 | ametoctradin_CONF1090_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50993467; Eh |
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