Published April 29, 2026
| Version v1.0
Dataset
Open
RUHFAB
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUHFAB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1997.212.2.145 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.072 |
| E(S2) SA-CASSCF / eV | 5.034 |
| E(T1) SA-CASSCF / eV | 3.049 |
| E(T2) SA-CASSCF / eV | 3.788 |
| f(S1) SA-CASSCF | 0.000103284 |
| f(S2) SA-CASSCF | 1.665207193 |
| E(S1) SC-NEVPT2 / eV | 3.182 |
| E(S2) SC-NEVPT2 / eV | 3.442 |
| E(T1) SC-NEVPT2 / eV | 2.504 |
| E(T2) SC-NEVPT2 / eV | 3.249 |
| f(S1) SC-NEVPT2 | 8.73e-05 |
| f(S2) SC-NEVPT2 | 1.052338405 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUHFAB |
| SMILES | CCOC1=C(C=C2N(CC)c3ccccc3C2(C)C)C(=O)C1=O |
| InChI | InChI=1S/C19H21NO3/c1-5-20-14-10-8-7-9-13(14)19(3,4)15(20)11-12-16(21)17(22)18(12)23-6-2/h7-11H,5-6H2,1-4H3 |
| Molecular Formula | C19 H21 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUHFAB&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* |