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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | triflumizole_E_CONF45_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) | -1580.2901464; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF266_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95492282; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF265_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95500151; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF236_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95480032; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF215_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95501684; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF204_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95796486; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF202_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95552587; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF305_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) | -1580.2875299; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF210_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95522722; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF211_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95523872; Eh |
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