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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): 2081 to 2100 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | pyribenzoxim_CONF89_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36688734; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36651548; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF92_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36648870; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36681877; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF96_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36668234; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF97_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36663490; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF98_octanol | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36679053; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF76_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36029249; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF82_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.36031804; Eh | |||
 | 27-Mar-2025 | pyribenzoxim_CONF98_water | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2111.35986814; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF12_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73767578; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73592534; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73592227; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73803806; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF24_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73597412; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF25_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73606254; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF28_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73606765; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF30_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1388.73765182; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75960349; Eh | |||
 | 27-Mar-2025 | pyriftalid_CONF17_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1388.75813302; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2081 to 2100 of 5986
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