Published April 29, 2026
| Version v1.0
Dataset
Open
GODWOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of GODWOL. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270198013778 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.717 |
| E(S2) SA-CASSCF / eV | 5.114 |
| E(T1) SA-CASSCF / eV | 2.835 |
| E(T2) SA-CASSCF / eV | 3.412 |
| f(S1) SA-CASSCF | 0.00014273 |
| f(S2) SA-CASSCF | 2.25847266 |
| E(S1) SC-NEVPT2 / eV | 3.254 |
| E(S2) SC-NEVPT2 / eV | 3.397 |
| E(T1) SC-NEVPT2 / eV | 2.221 |
| E(T2) SC-NEVPT2 / eV | 3.198 |
| f(S1) SC-NEVPT2 | 0.000130441 |
| f(S2) SC-NEVPT2 | 1.43715609 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GODWOL |
| SMILES | CN(C)c1ccc(cc1)C1=CC2=CC3=CC(=O)CCC3CC2CC1 |
| InChI | InChI=1S/C22H25NO/c1-23(2)21-8-5-15(6-9-21)16-3-4-17-11-18-7-10-22(24)14-20(18)13-19(17)12-16/h5-6,8-9,12-14,17-18H,3-4,7,10-11H2,1-2H3 |
| Molecular Formula | C22 H25 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GODWOL&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* |