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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | pyrifenox_E_CONF54_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86343522; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF56_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86340144; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF55_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86337034; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF57_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86335845; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF58_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86330863; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF60_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86305593; Eh | |||
 | 10-Feb-2022 | pyrifenox_E_CONF61_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1645.86335560; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF34_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) | -1265.1341104; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF4_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) | -1265.1348413; Eh | |||
 | 10-Feb-2022 | pyrisoxazole_RS_CONF5_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) | -1265.1348414; Eh |
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