Published April 29, 2026
| Version v1.0
Dataset
Open
NEJHUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEJHUF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(37.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(97)00565-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.821 |
| E(S2) SA-CASSCF / eV | 5.489 |
| E(T1) SA-CASSCF / eV | 2.82 |
| E(T2) SA-CASSCF / eV | 3.529 |
| f(S1) SA-CASSCF | 0.000161414 |
| f(S2) SA-CASSCF | 0.520784067 |
| E(S1) SC-NEVPT2 / eV | 3.496 |
| E(S2) SC-NEVPT2 / eV | 3.607 |
| E(T1) SC-NEVPT2 / eV | 2.663 |
| E(T2) SC-NEVPT2 / eV | 3.381 |
| f(S1) SC-NEVPT2 | 0.00015236 |
| f(S2) SC-NEVPT2 | 0.331632475 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEJHUF |
| SMILES | COC1=C(OC)C2=C3C(CCCN3C(=O)O2)CC(C)C1=O |
| InChI | InChI=1S/C15H19NO5/c1-8-7-9-5-4-6-16-10(9)12(21-15(16)18)14(20-3)13(19-2)11(8)17/h8-9H,4-7H2,1-3H3 |
| Molecular Formula | C15 H19 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEJHUF&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* |