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Collection's Items (Sorted by Submit Date in Descending order): 1681 to 1700 of 6276
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Mar-2025 | Halfenprox_CONF62_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11564480; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF64_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11523534; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF650_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11586059; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF671_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11599451; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF673_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11605691; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF7_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11305777; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF81_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11403679; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF82_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11559690; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF83_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11441895; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF84_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11475292; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF93_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11598656; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF94_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11581166; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF99_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11480921; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF100_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09885089; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF113_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09811711; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF117_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.10026317; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF121_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09890850; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF126_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09845959; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF133_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09880034; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF146_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.09882012; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1681 to 1700 of 6276
