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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2022 | ethoxisulfuron_CONF1285_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39112887; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36707469; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_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) | -1726.764162; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36707469; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_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) | -1726.790163; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39053935; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39053935; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39021915; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_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) | -1726.7918211; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1286_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39021915; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36685096; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_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) | -1726.7641656; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36685096; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_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) | -1726.7901449; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39141708; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39141708; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39080005; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_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) | -1726.7918201; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1290_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39080005; Eh | |||
 | 10-Sep-2022 | ethoxisulfuron_CONF1295_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36704889; Eh |