Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Allethrin_RR_CONF91_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42338680; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF94_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42339158; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF99_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42358626; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF97_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42271056; Eh | |||
 | 29-Jun-2025 | Allethrin_RR_CONF81_water | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42420984; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF106_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.39935888; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF108_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.39931835; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF109_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40455687; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF1_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.39993088; Eh | |||
 | 29-Jun-2025 | Allethrin_RS_CONF1_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42290899; Eh |
Results 382591-382600 of 397899 (Search time: 0.273 seconds).
Discover
Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
- next >