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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_CONF130_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.95643408; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF196_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97976418; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF181_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97714114; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF238_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) | -1165.3416476; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF173_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97838280; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2330_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) | -1165.3393769; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF176_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97968520; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF159_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97561616; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF150_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97784896; Eh | |||
 | 10-Feb-2022 | triflumizole_E_CONF129_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1579.97879686; Eh |
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