Published April 29, 2026
| Version v1.0
Dataset
Open
YELGII
Description
Excited state energies, ORCA output file and optimised ground state geometry of YELGII. Full dataset available here: BenchmarkSet1500.csv.
Files
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(30.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1515/ncrs-2017-0121 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.556 |
| E(S2) SA-CASSCF / eV | 4.878 |
| E(T1) SA-CASSCF / eV | 3.064 |
| E(T2) SA-CASSCF / eV | 3.236 |
| f(S1) SA-CASSCF | 5.07e-06 |
| f(S2) SA-CASSCF | 0.874627965 |
| E(S1) SC-NEVPT2 / eV | 3.527 |
| E(S2) SC-NEVPT2 / eV | 3.592 |
| E(T1) SC-NEVPT2 / eV | 2.811 |
| E(T2) SC-NEVPT2 / eV | 3.346 |
| f(S1) SC-NEVPT2 | 5.13e-06 |
| f(S2) SC-NEVPT2 | 0.63247554 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YELGII |
| SMILES | O=CC1=Cc2cc3CCCN4CCCc(c2OC1=O)c34 |
| InChI | InChI=1S/C16H15NO3/c18-9-12-8-11-7-10-3-1-5-17-6-2-4-13(14(10)17)15(11)20-16(12)19/h7-9H,1-6H2 |
| Molecular Formula | C16 H15 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YELGII&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* |