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DOI: 10.19061/iochem-bd-6-545
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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 12703
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Transfluthrin_CONF88_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15482180; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF87_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15490518; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF86_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15524625; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF85_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15557199; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF84_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15526720; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF83_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15559374; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF82_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15514826; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF81_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15532937; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF80_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15482762; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF8_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15410873; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF79_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15684256; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF78_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15634835; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF77_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15528990; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF76_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15215204; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF74_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15260410; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF73_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15324510; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF70_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15254235; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF68_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15761459; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF67_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15390945; Eh | |||
 | 29-Jun-2025 | Transfluthrin_CONF65_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2049.15265841; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 12703
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