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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Dec-2021 | fenbuconazole_CONF46_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.54267253; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8211492; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.51186371; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8547812; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.54470712; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8478887; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF47_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.53555923; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF50_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.821224; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF50_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.51240768; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF50_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8520324; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF50_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.54261661; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF56_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.53082080; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF58_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8236498; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF58_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.51212173; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF58_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8539557; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF58_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.54188899; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF59_gas | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8236502; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF59_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.51239662; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF59_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1413.8539554; Eh | ||||
21-Dec-2021 | fenbuconazole_CONF59_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1413.54207245; Eh |