Published April 29, 2026
| Version v1.0
Dataset
Open
KEXHOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEXHOM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201202488 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.212 |
| E(S2) SA-CASSCF / eV | 5.339 |
| E(T1) SA-CASSCF / eV | 2.77 |
| E(T2) SA-CASSCF / eV | 4.021 |
| f(S1) SA-CASSCF | 0.217975916 |
| f(S2) SA-CASSCF | 0.786218874 |
| E(S1) SC-NEVPT2 / eV | 3.728 |
| E(S2) SC-NEVPT2 / eV | 3.937 |
| E(T1) SC-NEVPT2 / eV | 2.909 |
| E(T2) SC-NEVPT2 / eV | 4.002 |
| f(S1) SC-NEVPT2 | 0.192921177 |
| f(S2) SC-NEVPT2 | 0.579687643 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEXHOM |
| SMILES | CN1C(=O)N=C2N(c3ccccc3N=C2C1=O)c1c(C)cccc1C |
| InChI | InChI=1S/C19H16N4O2/c1-11-7-6-8-12(2)16(11)23-14-10-5-4-9-13(14)20-15-17(23)21-19(25)22(3)18(15)24/h4-10H,1-3H3 |
| Molecular Formula | C19 H16 N4 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEXHOM&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* |