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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_CONF157_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63492782; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF12_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) | -1265.1329076; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF52_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49203563; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF55_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49162423; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF54_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49161973; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF53_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49211345; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF199_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64204785; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF20_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63702421; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF234_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64206996; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF235_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64198796; Eh |
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