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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Mar-2023 | butamifos_CONF296_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10408894; Eh | |||
 | 6-Mar-2023 | butamifos_CONF296_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12355463; Eh | |||
 | 6-Mar-2023 | butamifos_CONF296_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11204181; Eh | |||
 | 6-Mar-2023 | butamifos_CONF297_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10399106; Eh | |||
 | 6-Mar-2023 | butamifos_CONF297_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12359839; Eh | |||
 | 6-Mar-2023 | butamifos_CONF297_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11192274; Eh | |||
 | 6-Mar-2023 | butamifos_CONF298_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10557386; Eh | |||
 | 6-Mar-2023 | butamifos_CONF298_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12618561; Eh | |||
 | 6-Mar-2023 | butamifos_CONF298_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) | -1658.437192; Eh | |||
 | 6-Mar-2023 | butamifos_CONF298_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11441376; Eh | |||
 | 6-Mar-2023 | butamifos_CONF298_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) | -1658.426983; Eh | |||
 | 6-Mar-2023 | butamifos_CONF299_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.10393422; Eh | |||
 | 6-Mar-2023 | butamifos_CONF299_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12330909; Eh | |||
 | 6-Mar-2023 | butamifos_CONF299_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11182772; Eh | |||
 | 6-Mar-2023 | butamifos_CONF333_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12545490; Eh | |||
 | 6-Mar-2023 | butamifos_CONF333_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) | -1658.4350782; Eh | |||
 | 6-Mar-2023 | butamifos_CONF333_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11395587; Eh | |||
 | 6-Mar-2023 | butamifos_CONF333_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) | -1658.4251017; Eh | |||
 | 6-Mar-2023 | butamifos_CONF341_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.12253524; Eh | |||
 | 6-Mar-2023 | butamifos_CONF341_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1658.11136638; Eh |