Published April 29, 2026
| Version v1.0
Dataset
Open
CARHAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARHAF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo048031q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.602 |
| E(S2) SA-CASSCF / eV | 5.96 |
| E(T1) SA-CASSCF / eV | 4.228 |
| E(T2) SA-CASSCF / eV | 4.564 |
| f(S1) SA-CASSCF | 0.00053574 |
| f(S2) SA-CASSCF | 0.06605292 |
| E(S1) SC-NEVPT2 / eV | 3.891 |
| E(S2) SC-NEVPT2 / eV | 4.45 |
| E(T1) SC-NEVPT2 / eV | 3.66 |
| E(T2) SC-NEVPT2 / eV | 3.982 |
| f(S1) SC-NEVPT2 | 0.000453011 |
| f(S2) SC-NEVPT2 | 0.049318182 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARHAF |
| SMILES | Brc1ccc(NN2C(=O)C=CC2=O)cc1 |
| InChI | InChI=1S/C10H7BrN2O2/c11-7-1-3-8(4-2-7)12-13-9(14)5-6-10(13)15/h1-6,12H |
| Molecular Formula | C10 H7 Br1 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARHAF&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* |