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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_Z_CONF42_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) | -1646.1038866; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF8_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.13912337; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2191_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01483026; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF16_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16456589; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2264_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01590902; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF22_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16420062; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2355_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01753580; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF25_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.16428746; Eh | |||
 | 10-Feb-2022 | pefurazoate_CONF2390_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1165.01772286; Eh | |||
 | 21-Dec-2021 | ipconazole_RRS_CONF3_octanol | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1400.17087025; Eh |
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