Published April 29, 2026
| Version v1.0
Dataset
Open
RUHFIJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUHFIJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1997.212.2.149 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.049 |
| E(S2) SA-CASSCF / eV | 4.807 |
| E(T1) SA-CASSCF / eV | 3.021 |
| E(T2) SA-CASSCF / eV | 3.761 |
| f(S1) SA-CASSCF | 0.000198636 |
| f(S2) SA-CASSCF | 1.622325144 |
| E(S1) SC-NEVPT2 / eV | 3.092 |
| E(S2) SC-NEVPT2 / eV | 3.432 |
| E(T1) SC-NEVPT2 / eV | 2.483 |
| E(T2) SC-NEVPT2 / eV | 3.242 |
| f(S1) SC-NEVPT2 | 0.000168345 |
| f(S2) SC-NEVPT2 | 1.043484105 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUHFIJ |
| SMILES | CCOC1=C(C=C2Sc3ccccc3N2CC)C(=O)C1=O |
| InChI | InChI=1S/C16H15NO3S/c1-3-17-11-7-5-6-8-12(11)21-13(17)9-10-14(18)15(19)16(10)20-4-2/h5-9H,3-4H2,1-2H3 |
| Molecular Formula | C16 H15 N1 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUHFIJ&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* |