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Collection's Items (Sorted by Submit Date in Descending order): 1561 to 1580 of 6276
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Mar-2025 | Halfenprox_CONF41_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09063991; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF46_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09009342; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF48_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09062281; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF487_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09356259; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF496_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09242304; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF50_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09015752; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF61_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09287929; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF62_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09267784; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF64_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09053039; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09104697; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF81_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.08902987; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF82_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09230908; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF84_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.08970547; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF93_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09346849; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF94_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -3928.09201052; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF10_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11351103; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF100_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11414410; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF113_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11223202; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF116_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11519454; Eh | |||
 | 24-Mar-2025 | Halfenprox_CONF117_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -3928.11513034; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 1561 to 1580 of 6276
