Published April 29, 2026
| Version v1.0
Dataset
Open
HUKCUN
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUKCUN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201501498 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.342 |
| E(S2) SA-CASSCF / eV | 6.78 |
| E(T1) SA-CASSCF / eV | 4.741 |
| E(T2) SA-CASSCF / eV | 4.959 |
| f(S1) SA-CASSCF | 0.109472814 |
| f(S2) SA-CASSCF | 0.540125909 |
| E(S1) SC-NEVPT2 / eV | 4.265 |
| E(S2) SC-NEVPT2 / eV | 4.503 |
| E(T1) SC-NEVPT2 / eV | 3.978 |
| E(T2) SC-NEVPT2 / eV | 4.53 |
| f(S1) SC-NEVPT2 | 0.073623285 |
| f(S2) SC-NEVPT2 | 0.358767602 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUKCUN |
| SMILES | CN1C(=C(C)N+ (=C1B- 1(Oc2ccccc2O1)B1Oc2ccccc2O1)C)C |
| InChI | InChI=1S/C19H20B2N2O4/c1-13-14(2)23(4)19(22(13)3)21(26-17-11-7-8-12-18(17)27-21)20-24-15-9-5-6-10-16(15)25-20/h5-12H,1-4H3 |
| Molecular Formula | C19 H20 B2 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUKCUN&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* |