Published April 29, 2026
| Version v1.0
Dataset
Open
CALDOL
Description
Excited state energies, ORCA output file and optimised ground state geometry of CALDOL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja710073n (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.257 |
| E(S2) SA-CASSCF / eV | 3.822 |
| E(T1) SA-CASSCF / eV | 2.336 |
| E(T2) SA-CASSCF / eV | 3.709 |
| f(S1) SA-CASSCF | 0.473412886 |
| f(S2) SA-CASSCF | 0.002749677 |
| E(S1) SC-NEVPT2 / eV | 3.33 |
| E(S2) SC-NEVPT2 / eV | 4.364 |
| E(T1) SC-NEVPT2 / eV | 3.249 |
| E(T2) SC-NEVPT2 / eV | 4.271 |
| f(S1) SC-NEVPT2 | 0.483953604 |
| f(S2) SC-NEVPT2 | 0.003139552 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CALDOL |
| SMILES | Cc1ccc(n+ (c1)N- C(=O)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C19H16N2O/c1-15-12-13-18(16-8-4-2-5-9-16)21(14-15)20-19(22)17-10-6-3-7-11-17/h2-14H,1H3 |
| Molecular Formula | C19 H16 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CALDOL&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* |