Published April 29, 2026
| Version v1.0
Dataset
Open
HAXHAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAXHAQ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/znb-2005-0902 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.923 |
| E(S2) SA-CASSCF / eV | 4.001 |
| E(T1) SA-CASSCF / eV | 3.843 |
| E(T2) SA-CASSCF / eV | 3.951 |
| f(S1) SA-CASSCF | 0.100535361 |
| f(S2) SA-CASSCF | 0.037418959 |
| E(S1) SC-NEVPT2 / eV | 3.765 |
| E(S2) SC-NEVPT2 / eV | 3.876 |
| E(T1) SC-NEVPT2 / eV | 3.745 |
| E(T2) SC-NEVPT2 / eV | 3.843 |
| f(S1) SC-NEVPT2 | 0.099330189 |
| f(S2) SC-NEVPT2 | 0.035212839 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAXHAQ |
| SMILES | CN1C(=O)N(C)C(=C(CP+ (c2ccccc2)(c2ccccc2)c2ccccc2)C1=O)O- |
| InChI | InChI=1S/C25H23N2O3P/c1-26-23(28)22(24(29)27(2)25(26)30)18-31(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,18H2,1-2H3 |
| Molecular Formula | C25 H23 N2 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAXHAQ&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* |