Published April 29, 2026
| Version v1.0
Dataset
Open
HEZRUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of HEZRUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cm00042a020 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.241 |
| E(S2) SA-CASSCF / eV | 3.852 |
| E(T1) SA-CASSCF / eV | 3.055 |
| E(T2) SA-CASSCF / eV | 3.816 |
| f(S1) SA-CASSCF | 0.117064293 |
| f(S2) SA-CASSCF | 0.000129348 |
| E(S1) SC-NEVPT2 / eV | 3.556 |
| E(S2) SC-NEVPT2 / eV | 3.884 |
| E(T1) SC-NEVPT2 / eV | 3.417 |
| E(T2) SC-NEVPT2 / eV | 3.862 |
| f(S1) SC-NEVPT2 | 0.128438312 |
| f(S2) SC-NEVPT2 | 0.000130426 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HEZRUZ |
| SMILES | CN(C)c1ccn+ (CC2=C(O- )OC(C)(C)OC2=O)cc1 |
| InChI | InChI=1S/C14H18N2O4/c1-14(2)19-12(17)11(13(18)20-14)9-16-7-5-10(6-8-16)15(3)4/h5-8H,9H2,1-4H3 |
| Molecular Formula | C14 H18 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEZRUZ&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* |