Published April 29, 2026
| Version v1.0
Dataset
Open
KEJWIH
Description
Excited state energies, ORCA output file and optimised ground state geometry of KEJWIH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(36.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d579242f774384e91f392991563fa6f5
|
36.3 MB | Download |
|
md5:0b513983ef80d941ae8bcac762cefaa6
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1134/S10637745110501 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.768 |
| E(S2) SA-CASSCF / eV | 5.256 |
| E(T1) SA-CASSCF / eV | 3.069 |
| E(T2) SA-CASSCF / eV | 3.973 |
| f(S1) SA-CASSCF | 1.073485661 |
| f(S2) SA-CASSCF | 0.111810742 |
| E(S1) SC-NEVPT2 / eV | 3.342 |
| E(S2) SC-NEVPT2 / eV | 4.017 |
| E(T1) SC-NEVPT2 / eV | 2.631 |
| E(T2) SC-NEVPT2 / eV | 3.495 |
| f(S1) SC-NEVPT2 | 0.752507518 |
| f(S2) SC-NEVPT2 | 0.085461273 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KEJWIH |
| SMILES | COc1ccc(C=Cc2cnc3ccccc3n2)cc1OC |
| InChI | InChI=1S/C18H16N2O2/c1-21-17-10-8-13(11-18(17)22-2)7-9-14-12-19-15-5-3-4-6-16(15)20-14/h3-12H,1-2H3 |
| Molecular Formula | C18 H16 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KEJWIH&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* |