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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrisoxazole_RR_CONF5_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) | -1265.1320074; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_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) | -1265.1311549; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF51_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49142522; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF208_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64215465; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF21_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63710742; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF272_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64132193; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF267_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.64139707; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF339_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63776588; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF354_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63819212; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF355_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63799325; Eh |
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