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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_CONF377_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95526547; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF46_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95719422; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF40_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95788651; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF375_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95524814; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF328_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95599476; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF342_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95710191; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF319_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95633739; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF282_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95424237; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF288_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95811018; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF38_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) | -1580.2887075; Eh |
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