Published April 29, 2026
| Version v1.0
Dataset
Open
NUNDAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUNDAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc14p6np (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.109 |
| E(S2) SA-CASSCF / eV | 5.368 |
| E(T1) SA-CASSCF / eV | 2.958 |
| E(T2) SA-CASSCF / eV | 3.009 |
| f(S1) SA-CASSCF | 6.72e-06 |
| f(S2) SA-CASSCF | 0.261509206 |
| E(S1) SC-NEVPT2 / eV | 3.935 |
| E(S2) SC-NEVPT2 / eV | 4.336 |
| E(T1) SC-NEVPT2 / eV | 2.812 |
| E(T2) SC-NEVPT2 / eV | 2.871 |
| f(S1) SC-NEVPT2 | 5.18e-06 |
| f(S2) SC-NEVPT2 | 0.211238893 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUNDAD |
| SMILES | CCOC(=O)C=CC=Cc1cc2CCc3ccc(CCc1cc2)cc3C=CC=CC(=O)OCC |
| InChI | InChI=1S/C30H32O4/c1-3-33-29(31)11-7-5-9-27-21-23-13-17-25(27)19-15-24-14-18-26(20-16-23)28(22-24)10-6-8-12-30(32)34-4-2/h5-14,17-18,21-22H,3-4,15-16,19-20H2,1-2H3 |
| Molecular Formula | C30 H32 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUNDAD&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* |