Published April 29, 2026
| Version v1.0
Dataset
Open
NACTEQ02
Description
Excited state energies, ORCA output file and optimised ground state geometry of NACTEQ02. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/a908099f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.731 |
| E(S2) SA-CASSCF / eV | 2.777 |
| E(T1) SA-CASSCF / eV | 2.59 |
| E(T2) SA-CASSCF / eV | 2.66 |
| f(S1) SA-CASSCF | 0.034738744 |
| f(S2) SA-CASSCF | 0.156714026 |
| E(S1) SC-NEVPT2 / eV | 3.299 |
| E(S2) SC-NEVPT2 / eV | 3.37 |
| E(T1) SC-NEVPT2 / eV | 3.206 |
| E(T2) SC-NEVPT2 / eV | 3.419 |
| f(S1) SC-NEVPT2 | 0.041971209 |
| f(S2) SC-NEVPT2 | 0.190193365 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NACTEQ02 |
| SMILES | c1ccc(cc1)CH- P+ (c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C25H21P/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H |
| Molecular Formula | C25 H21 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NACTEQ02&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |