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Collection's Items (Sorted by Submit Date in Descending order): 2181 to 2200 of 6276
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Mar-2025 | Kadethrin_CONF79_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07915205; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF82_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07795926; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF86_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07864695; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF88_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07910631; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF89_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07933159; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF94_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07738740; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF95_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07803914; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF97_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1590.07627360; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF91_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1648.76562267; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF1_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09217421; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF10_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09438392; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF101_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09380362; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF104_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09348152; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF105_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09565845; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF108_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09377734; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF110_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09370467; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF112_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09370573; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF114_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09493339; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF115_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09526107; Eh | |||
 | 24-Mar-2025 | Kadethrin_CONF116_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1590.09532667; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 2181 to 2200 of 6276
