Published April 29, 2026
| Version v1.0
Dataset
Open
KUGLED
Description
Excited state energies, ORCA output file and optimised ground state geometry of KUGLED. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:35ffd62525ac96db0d334dcb16655dcb
|
34.1 MB | Download |
|
md5:63410624c9416da4c36b0c456dafab0b
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19921250724 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.03 |
| E(S2) SA-CASSCF / eV | 5.539 |
| E(T1) SA-CASSCF / eV | 2.351 |
| E(T2) SA-CASSCF / eV | 3.934 |
| f(S1) SA-CASSCF | 2.02e-07 |
| f(S2) SA-CASSCF | 2.130713402 |
| E(S1) SC-NEVPT2 / eV | 3.3 |
| E(S2) SC-NEVPT2 / eV | 4.612 |
| E(T1) SC-NEVPT2 / eV | 2.244 |
| E(T2) SC-NEVPT2 / eV | 3.782 |
| f(S1) SC-NEVPT2 | 1.85e-07 |
| f(S2) SC-NEVPT2 | 1.269497536 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KUGLED |
| SMILES | NC(=CC=CC=C(N)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C18H18N2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-14H,19-20H2 |
| Molecular Formula | C18 H18 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUGLED&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* |