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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_CONF127_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95186427; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF177_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) | -1580.2875954; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF248_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) | -1165.3399583; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF171_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97526900; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF172_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97827815; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF167_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97694750; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF152_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97580188; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF149_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97596027; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF148_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97464781; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF130_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97883534; Eh |
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