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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): 2541 to 2560 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF45_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99521536; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF46_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99290873; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF47_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99388441; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF48_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99294931; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF50_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99303224; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF51_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99314854; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF53_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99329380; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF54_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99217800; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF55_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99313451; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF56_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99221688; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF57_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99305385; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99305957; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF59_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99291050; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF60_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99273698; Eh | |||
 | 27-Mar-2025 | trifloxysulfuron-Na_CONF61_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1964.99266737; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF145_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1948.87145769; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF146_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1948.87145096; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF147_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1948.87142100; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF148_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1948.87137966; Eh | |||
 | 27-Mar-2025 | amidosulfuron_CONF152_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1948.87103222; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2541 to 2560 of 5986
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