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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2022 | fuberidazole_CONF1_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.76557697; Eh | ||||
1-Dec-2022 | carbendazim_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -663.20237164; Eh | ||||
1-Dec-2022 | carbendazim_CONF6_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -663.18890805; Eh | ||||
1-Dec-2022 | carbendazim_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -663.18497044; Eh | ||||
1-Dec-2022 | fuberidazole_CONF3_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -608.75146468; Eh | ||||
1-Dec-2022 | benomyl_CONF67_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -989.19893824; Eh | ||||
1-Dec-2022 | benomyl_CONF46_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -989.19638488; Eh | ||||
1-Dec-2022 | benomyl_CONF42_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -989.19622152; Eh | ||||
1-Dec-2022 | benomyl_CONF41_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -989.19863667; Eh | ||||
1-Dec-2022 | benomyl_CONF59_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -989.19898851; Eh |
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