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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): 1701 to 1720 of 5986
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2025 | metosulam_CONF184_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65701977; Eh | |||
 | 27-Mar-2025 | metosulam_CONF198_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65577498; Eh | |||
 | 27-Mar-2025 | metosulam_CONF200_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65577001; Eh | |||
 | 27-Mar-2025 | metosulam_CONF209_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65606131; Eh | |||
 | 27-Mar-2025 | metosulam_CONF210_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65603202; Eh | |||
 | 27-Mar-2025 | metosulam_CONF52_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65288544; Eh | |||
 | 27-Mar-2025 | metosulam_CONF53_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65235365; Eh | |||
 | 27-Mar-2025 | metosulam_CONF80_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65313442; Eh | |||
 | 27-Mar-2025 | metosulam_CONF84_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65108496; Eh | |||
 | 27-Mar-2025 | metosulam_CONF89_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65113855; Eh | |||
 | 27-Mar-2025 | metosulam_CONF96_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65782195; Eh | |||
 | 27-Mar-2025 | metosulam_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65790034; Eh | |||
 | 27-Mar-2025 | metosulam_CONF98_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -2434.65637195; Eh | |||
 | 27-Mar-2025 | metosulam_CONF101_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69317518; Eh | |||
 | 27-Mar-2025 | metosulam_CONF149_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69201084; Eh | |||
 | 27-Mar-2025 | metosulam_CONF150_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69210655; Eh | |||
 | 27-Mar-2025 | metosulam_CONF152_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69226197; Eh | |||
 | 27-Mar-2025 | metosulam_CONF155_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69137360; Eh | |||
 | 27-Mar-2025 | metosulam_CONF156_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69255482; Eh | |||
 | 27-Mar-2025 | metosulam_CONF157_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -2434.69183983; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1701 to 1720 of 5986
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