Published April 29, 2026
| Version v1.0
Dataset
Open
KADBOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of KADBOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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(112.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4020(03)00735-X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.701 |
| E(S2) SA-CASSCF / eV | 3.805 |
| E(T1) SA-CASSCF / eV | 1.433 |
| E(T2) SA-CASSCF / eV | 3.364 |
| f(S1) SA-CASSCF | 0.026683299 |
| f(S2) SA-CASSCF | 1.325873016 |
| E(S1) SC-NEVPT2 / eV | 1.9 |
| E(S2) SC-NEVPT2 / eV | 3.031 |
| E(T1) SC-NEVPT2 / eV | 1.188 |
| E(T2) SC-NEVPT2 / eV | 3.032 |
| f(S1) SC-NEVPT2 | 0.021852587 |
| f(S2) SC-NEVPT2 | 0.662068864 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KADBOH |
| SMILES | Cc1cccc(c1)N1C(=C(C#N)C#N)c2ccccc2C1=C1N(c2cccc(C)c2)C(=C(C#N)C#N)c2ccccc12 |
| InChI | InChI=1S/C36H22N6/c1-23-9-7-11-27(17-23)41-33(25(19-37)20-38)29-13-3-5-15-31(29)35(41)36-32-16-6-4-14-30(32)34(26(21-39)22-40)42(36)28-12-8-10-24(2)18-28/h3-18H,1-2H3 |
| Molecular Formula | C36 H22 N6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KADBOH&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* |