Published April 29, 2026
| Version v1.0
Dataset
Open
NEYYUL
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEYYUL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/1099-0690(200112)2001:24<4705::AID-EJOC4705>3.0.CO (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.769 |
| E(S2) SA-CASSCF / eV | 5.448 |
| E(T1) SA-CASSCF / eV | 3.531 |
| E(T2) SA-CASSCF / eV | 3.559 |
| f(S1) SA-CASSCF | 0.040253162 |
| f(S2) SA-CASSCF | 0.026893448 |
| E(S1) SC-NEVPT2 / eV | 3.763 |
| E(S2) SC-NEVPT2 / eV | 4.389 |
| E(T1) SC-NEVPT2 / eV | 3.537 |
| E(T2) SC-NEVPT2 / eV | 3.78 |
| f(S1) SC-NEVPT2 | 0.03176658 |
| f(S2) SC-NEVPT2 | 0.021667343 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEYYUL |
| SMILES | COC(=O)C1=C(C(=O)OC)C21C=Cc1ccccc21 |
| InChI | InChI=1S/C15H12O4/c1-18-13(16)11-12(14(17)19-2)15(11)8-7-9-5-3-4-6-10(9)15/h3-8H,1-2H3 |
| Molecular Formula | C15 H12 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEYYUL&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* |