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DOI: 10.19061/iochem-bd-6-123
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Collection's Items (Sorted by Submit Date in Descending order): 2701 to 2720 of 4613
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Feb-2022 | fenarimol_CONF18_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23576213; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF2_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23831029; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF3_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23657164; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF4_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23741932; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF5_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23584443; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF7_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23682043; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF8_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23746031; Eh | |||
 | 10-Feb-2022 | fenarimol_CONF9_water | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1760.23581645; Eh | |||
 | 10-Feb-2022 | imazalil_CONF106_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08343066; Eh | |||
 | 10-Feb-2022 | imazalil_CONF11_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08060737; Eh | |||
 | 10-Feb-2022 | imazalil_CONF115_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08270777; Eh | |||
 | 10-Feb-2022 | imazalil_CONF12_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08069393; Eh | |||
 | 10-Feb-2022 | imazalil_CONF14_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08514447; Eh | |||
 | 10-Feb-2022 | imazalil_CONF15_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08386122; Eh | |||
 | 10-Feb-2022 | imazalil_CONF16_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08479069; Eh | |||
 | 10-Feb-2022 | imazalil_CONF17_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08376120; Eh | |||
 | 10-Feb-2022 | imazalil_CONF18_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08445627; Eh | |||
 | 10-Feb-2022 | imazalil_CONF19_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08326175; Eh | |||
 | 10-Feb-2022 | imazalil_CONF2_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.07979646; Eh | |||
 | 10-Feb-2022 | imazalil_CONF20_gas | Pla Terrada, Paula | Orca; 4.2.1; RELEASE | Single point | - | def2-TZVPP | -1647.08395514; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2701 to 2720 of 4613
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