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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_CONF3_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) | -1265.1542158; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RR_CONF4_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) | -1265.1521253; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF65_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49195314; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF66_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49156228; Eh | |||
 | 10-Feb-2022 | oxpoconazole_CONF7_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1513.49197436; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF416_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99498324; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF414_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99991000; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF427_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99921716; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF435_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.00036148; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF476_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1164.99945360; Eh |
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