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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_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -882.67589031; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF224_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54527146; Eh | |||
 | 7-Oct-2022 | amisulbrom_CONF34_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37971806; Eh | |||
 | 8-Oct-2022 | ametoctradin_CONF1029_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51133446; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF78_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94281993; Eh | |||
 | 15-Dec-2022 | piperalin_CONF38_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1748.07654184; Eh | |||
 | 15-Nov-2022 | fluopyram_CONF102_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) | -1860.9118252; Eh | |||
 | 18-Jan-2023 | cafenstrole_CONF77_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1465.94287946; Eh | |||
 | 7-Oct-2022 | amisulbrom_CONF24_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -4548.37983766; Eh | |||
 | 7-Oct-2022 | ametoctradin_CONF2123_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54219560; Eh |
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