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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_CONF214_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) | -1580.2872644; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF155_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95791856; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF205_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) | -1580.2869195; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF28_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) | -1165.3424171; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF197_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.98026333; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF184_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97413870; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF178_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97679616; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF18_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97623816; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF182_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97691762; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF153_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97810168; Eh |
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