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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 19-May-2025 | /pa dlpno_ccsdt_neutral_10 | Renningholtz, Tim | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -877.46107348890826; Eh | ||||
| 19-May-2025 | /pa dlpno_ccsdt_neutral_8 | Renningholtz, Tim | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -571.20774139670539; Eh | ||||
| 19-May-2025 | /pa dlpno_ccsdt_anion_10 | Renningholtz, Tim | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -876.89811390505827; Eh | ||||
| 19-May-2025 | /pa dlpno_ccsdt_neutral_9 | Renningholtz, Tim | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -457.55527132030574; Eh | ||||
| 19-May-2025 | /pa dlpno_ccsdt_anion_9 | Renningholtz, Tim | Orca; 6.0.1; RELEASE | Single point | DLPNO-CCSD(T) | ano-pvqz; autoaux | -456.98683659600692; Eh | ||||
| 29-Jun-2025 | Silafluofen_CONF67_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1510.04663371; Eh | ||||
| 29-Jun-2025 | Silafluofen_CONF66_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1510.04728622; Eh | ||||
| 29-Jun-2025 | Silafluofen_CONF65_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1510.04838051; Eh | ||||
| 29-Jun-2025 | Silafluofen_CONF69_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1510.04619759; Eh | ||||
| 27-Mar-2025 | prosulfuron_CONF455_gas | Pulgar Rubio, Antonio | Orca; 4.2.1; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1853.85741025; Eh |
Results 386321-386330 of 397199 (Search time: 0.242 seconds).
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Subject
- 12381 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
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