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DOI: 10.19061/iochem-bd-6-516
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Collection's Items (Sorted by Submit Date in Descending order): 1541 to 1560 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | imazaquin_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.15077651; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14931763; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF11_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14919149; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF24_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14816853; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14914979; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.15005459; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF6_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14926775; Eh | |||
 | 27-Mar-2025 | imazaquin_CONF9_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1048.14769363; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11376267; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11174713; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11260959; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF21_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11213345; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF22_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11194777; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF26_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11252872; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF27_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11280136; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11277670; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11314719; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -973.11208015; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -973.14246740; Eh | |||
 | 27-Mar-2025 | imazethapyr_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -973.13993689; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1541 to 1560 of 5986
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