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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_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 | ||||
10-Sep-2022 | ethoxisulfuron_CONF1295_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36704889; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1295_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39173052; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1295_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39173052; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1295_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39005251; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1295_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39005251; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1297_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38751840; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1297_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38751840; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1298_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38780226; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1298_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38780226; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1299_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38770350; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1299_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38770350; Eh |