Published April 29, 2026
| Version v1.0
Dataset
Open
YEJGUR
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEJGUR. Full dataset available here: BenchmarkSet1500.csv.
Files
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(40.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/ncrs.2012.0164 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.264 |
| E(S2) SA-CASSCF / eV | 5.055 |
| E(T1) SA-CASSCF / eV | 2.755 |
| E(T2) SA-CASSCF / eV | 3.971 |
| f(S1) SA-CASSCF | 0.019964303 |
| f(S2) SA-CASSCF | 0.715825138 |
| E(S1) SC-NEVPT2 / eV | 3.793 |
| E(S2) SC-NEVPT2 / eV | 4.027 |
| E(T1) SC-NEVPT2 / eV | 2.839 |
| E(T2) SC-NEVPT2 / eV | 3.363 |
| f(S1) SC-NEVPT2 | 0.01885761 |
| f(S2) SC-NEVPT2 | 0.537078381 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEJGUR |
| SMILES | COc1cc(cc(OC)c1OC)C=C1C(=O)OC(C)(C)OC1=O |
| InChI | InChI=1S/C16H18O7/c1-16(2)22-14(17)10(15(18)23-16)6-9-7-11(19-3)13(21-5)12(8-9)20-4/h6-8H,1-5H3 |
| Molecular Formula | C16 H18 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEJGUR&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* |