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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_CONF1529_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99932655; Eh | |||
 | 10-Feb-2022 | pyrifenox_Z_CONF51_water | Pla Terrada, Paula | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1646.1167639; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF926_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99769941; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF93_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99686788; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF48_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49178221; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF97_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99665417; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF108_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02355573; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF11_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02378188; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1529_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02591041; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF1392_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02526481; Eh |
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