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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_CONF1335_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39088288; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1335_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39088288; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1336_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39101344; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1336_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39101344; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1337_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39142166; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1337_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39142166; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1337_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38928584; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1337_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38928584; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1338_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39119498; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1338_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39119498; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1338_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38931180; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1338_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38931180; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1339_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39158682; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1339_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39158682; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1347_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39204958; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1347_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.39204958; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1348_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36561391; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1348_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.36561391; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1348_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38822375; Eh | ||||
10-Sep-2022 | ethoxisulfuron_CONF1348_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1726.38822375; Eh |