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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Sep-2023 | Acephate_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62558090; Eh | |||
 | 22-Sep-2023 | Acephate_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62393988; Eh | |||
 | 22-Sep-2023 | Acephate_CONF1_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) | -1178.786362; Eh | |||
 | 22-Sep-2023 | Acephate_CONF20_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62647787; Eh | |||
 | 22-Sep-2023 | Acephate_CONF20_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) | -1178.7879387; Eh | |||
 | 22-Sep-2023 | Acephate_CONF20_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62564097; Eh | |||
 | 22-Sep-2023 | Acephate_CONF20_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) | -1178.7886532; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.60451231; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_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) | -1178.7682544; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62535525; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_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) | -1178.787225; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62382398; Eh | |||
 | 22-Sep-2023 | Acephate_CONF2_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) | -1178.7863608; Eh | |||
 | 22-Sep-2023 | Acephate_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.60190234; Eh | |||
 | 22-Sep-2023 | Acephate_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62252480; Eh | |||
 | 22-Sep-2023 | Acephate_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62086781; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.60366798; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_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) | -1178.7673814; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP | -1178.62522331; Eh | |||
 | 22-Sep-2023 | Acephate_CONF4_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) | -1178.78712; Eh |