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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pefurazoate_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01562028; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF886_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01592789; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF111_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63547208; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF112_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63540569; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF114_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63667388; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF150_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63495014; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF151_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63518376; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF11_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) | -1265.1329072; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF185_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63571186; Eh | |||
 | 10-Feb-2022 | prochloraz_CONF18_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -2276.63704069; Eh |
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