Published April 29, 2026
| Version v1.0
Dataset
Open
HAJMUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAJMUA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/ft9938902391 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.647 |
| E(S2) SA-CASSCF / eV | 4.119 |
| E(T1) SA-CASSCF / eV | 3.556 |
| E(T2) SA-CASSCF / eV | 3.816 |
| f(S1) SA-CASSCF | 0.009652551 |
| f(S2) SA-CASSCF | 0.021626485 |
| E(S1) SC-NEVPT2 / eV | 4.365 |
| E(S2) SC-NEVPT2 / eV | 4.498 |
| E(T1) SC-NEVPT2 / eV | 4.325 |
| E(T2) SC-NEVPT2 / eV | 4.492 |
| f(S1) SC-NEVPT2 | 0.011553811 |
| f(S2) SC-NEVPT2 | 0.023618995 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAJMUA |
| SMILES | O=C1CC(C(=O)O1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H17O3P/c23-21-16-20(22(24)25-21)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2 |
| Molecular Formula | C22 H17 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAJMUA&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* |