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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | prochloraz_CONF179_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63914684; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_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) | -1265.1316598; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF3_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) | -1265.1321631; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF57_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49159855; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF19_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63701383; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF222_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63919862; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF228_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63938936; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF225_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63912162; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF238_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64129700; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF248_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63941460; Eh |
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