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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): 2761 to 2780 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | triasulfuron_CONF29_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57316992; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF30_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.56944575; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.56933048; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF33_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57454192; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57296204; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF47_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57219444; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF49_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57224294; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF5_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57290866; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF53_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57355809; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF6_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57441240; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF60_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57142735; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF61_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57136289; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2051.57099868; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF22_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61266632; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF23_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61258651; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF24_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61271919; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF25_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61336458; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF26_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61294424; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF28_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61302881; Eh | |||
 | 27-Mar-2025 | triasulfuron_CONF29_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2051.61267218; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2761 to 2780 of 5986
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