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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Nov-2022 | inpyrfluxam_CONF88_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) | -1138.2019626; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF88_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.88793110; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF88_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) | -1138.196734; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF88_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.87951423; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF89_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) | -1138.2019628; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.88765265; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF89_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) | -1138.1968669; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF89_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.87923779; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF8_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) | -1138.1828297; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF8_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.86823465; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF8_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) | -1138.204492; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.88974792; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF8_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) | -1138.197743; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF8_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.88116760; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF90_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.87945304; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF91_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) | -1138.20134; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.88757836; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF91_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) | -1138.1965196; Eh | |||
 | 9-Sep-2022 | inpyrfluxam_CONF91_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1137.87961392; Eh | |||
 | 15-Nov-2022 | inpyrfluxam_CONF9_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) | -1138.18283; Eh |