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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): 2041 to 2060 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | propoxycarbazone-Na_CONF56_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39688798; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF61_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39621880; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF68_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39720482; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF70_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39734708; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF71_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39743933; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF74_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39664658; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF75_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39692969; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF77_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39745335; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF78_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39680319; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF79_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39636297; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF80_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39695660; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF81_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39751480; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF82_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39754230; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF83_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39708950; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF84_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39705470; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF92_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39624827; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF93_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39648170; Eh | |||
 | 27-Mar-2025 | propoxycarbazone-Na_CONF97_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1726.39614413; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF1_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2111.34443570; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF14_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2111.34017758; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2041 to 2060 of 5986
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