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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_CONF796_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99678592; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF790_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99926459; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF2_octanol | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1265.1522569; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF58_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49162763; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF80_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99702895; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99546792; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF838_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.00103600; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF825_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.00030658; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF828_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99830816; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF846_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99827181; Eh |
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