Published April 29, 2026
| Version v1.0
Dataset
Open
SUMCUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUMCUA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(51.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5CC06251A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.056 |
| E(S2) SA-CASSCF / eV | 6.673 |
| E(T1) SA-CASSCF / eV | 3.257 |
| E(T2) SA-CASSCF / eV | 3.622 |
| f(S1) SA-CASSCF | 0.029511388 |
| f(S2) SA-CASSCF | 0.01127622 |
| E(S1) SC-NEVPT2 / eV | 5.517 |
| E(S2) SC-NEVPT2 / eV | 6.331 |
| E(T1) SC-NEVPT2 / eV | 3.277 |
| E(T2) SC-NEVPT2 / eV | 3.862 |
| f(S1) SC-NEVPT2 | 0.026887577 |
| f(S2) SC-NEVPT2 | 0.010698164 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUMCUA |
| SMILES | O=CC1=CN(C(=Cc2ccccc2)C#Cc2ccccc2)c2ccccc12 |
| InChI | InChI=1S/C25H17NO/c27-19-22-18-26(25-14-8-7-13-24(22)25)23(17-21-11-5-2-6-12-21)16-15-20-9-3-1-4-10-20/h1-14,17-19H |
| Molecular Formula | C25 H17 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUMCUA&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* |