Published April 29, 2026
| Version v1.0
Dataset
Open
XEXQOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of XEXQOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b611060f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.827 |
| E(S2) SA-CASSCF / eV | 5.227 |
| E(T1) SA-CASSCF / eV | 2.635 |
| E(T2) SA-CASSCF / eV | 4.418 |
| f(S1) SA-CASSCF | 1.299240719 |
| f(S2) SA-CASSCF | 0.114457717 |
| E(S1) SC-NEVPT2 / eV | 2.938 |
| E(S2) SC-NEVPT2 / eV | 4.246 |
| E(T1) SC-NEVPT2 / eV | 2.246 |
| E(T2) SC-NEVPT2 / eV | 3.965 |
| f(S1) SC-NEVPT2 | 0.790686166 |
| f(S2) SC-NEVPT2 | 0.092962667 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XEXQOH |
| SMILES | O=C1C=CC2=C3c4ccc(OCCCCCCCCCCCOC(=O)c5ccccc35)cc4OC2=C1 |
| InChI | InChI=1S/C31H32O5/c32-22-14-16-26-28(20-22)36-29-21-23-15-17-27(29)30(26)24-12-8-9-13-25(24)31(33)35-19-11-7-5-3-1-2-4-6-10-18-34-23/h8-9,12-17,20-21H,1-7,10-11,18-19H2 |
| Molecular Formula | C31 H32 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEXQOH&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* |