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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): 2481 to 2500 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | triafamone_CONF4_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32790463; Eh | |||
 | 27-Mar-2025 | triafamone_CONF8_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32854157; Eh | |||
 | 27-Mar-2025 | triafamone_CONF12_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32815882; Eh | |||
 | 27-Mar-2025 | triafamone_CONF13_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32850342; Eh | |||
 | 27-Mar-2025 | triafamone_CONF16_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32809038; Eh | |||
 | 27-Mar-2025 | triafamone_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32835691; Eh | |||
 | 27-Mar-2025 | triafamone_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32860191; Eh | |||
 | 27-Mar-2025 | triafamone_CONF23_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32849912; Eh | |||
 | 27-Mar-2025 | triafamone_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32818391; Eh | |||
 | 27-Mar-2025 | triafamone_CONF4_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32773161; Eh | |||
 | 27-Mar-2025 | triafamone_CONF8_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1834.32837232; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96498166; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF101_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96270328; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF102_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96327131; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF103_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96513766; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF104_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96327403; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF105_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96490719; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF106_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96492111; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF116_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96500280; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF3_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1964.96502505; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2481 to 2500 of 5986
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