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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): 2461 to 2480 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | thiencarbazone-methyl_CONF24_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.84909526; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF4_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85290184; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF5_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85293081; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF6_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85278828; Eh | |||
 | 27-Mar-2025 | thiencarbazone-methyl_CONF7_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2007.85282407; Eh | |||
 | 27-Mar-2025 | triafamone_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30235712; Eh | |||
 | 27-Mar-2025 | triafamone_CONF10_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30214048; Eh | |||
 | 27-Mar-2025 | triafamone_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30371525; Eh | |||
 | 27-Mar-2025 | triafamone_CONF13_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30205204; Eh | |||
 | 27-Mar-2025 | triafamone_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30399305; Eh | |||
 | 27-Mar-2025 | triafamone_CONF4_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30385738; Eh | |||
 | 27-Mar-2025 | triafamone_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30229584; Eh | |||
 | 27-Mar-2025 | triafamone_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1834.30235595; Eh | |||
 | 27-Mar-2025 | triafamone_CONF11_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32862485; Eh | |||
 | 27-Mar-2025 | triafamone_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32845840; Eh | |||
 | 27-Mar-2025 | triafamone_CONF13_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32862381; Eh | |||
 | 27-Mar-2025 | triafamone_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32834317; Eh | |||
 | 27-Mar-2025 | triafamone_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32862939; Eh | |||
 | 27-Mar-2025 | triafamone_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32805057; Eh | |||
 | 27-Mar-2025 | triafamone_CONF3_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32844823; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2461 to 2480 of 5986
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