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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_CONF539_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02500531; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF54_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02341589; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF55_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.02354399; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF361_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99681561; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF372_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99539272; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF39_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99383143; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF4_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99582215; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF408_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99847629; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF1_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) | -1265.1498189; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF64_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49169374; Eh |
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