Published April 29, 2026
| Version v1.0
Dataset
Open
KOHLAW
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOHLAW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(96.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:70b39acb2f0e32caed49fac6cb66f28c
|
96.7 MB | Download |
|
md5:8f4f64d77111eb9e845b69a5a8495080
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol501267z (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.314 |
| E(S2) SA-CASSCF / eV | 5.066 |
| E(T1) SA-CASSCF / eV | 3.433 |
| E(T2) SA-CASSCF / eV | 4.024 |
| f(S1) SA-CASSCF | 0.000722176 |
| f(S2) SA-CASSCF | 0.761046092 |
| E(S1) SC-NEVPT2 / eV | 3.343 |
| E(S2) SC-NEVPT2 / eV | 3.403 |
| E(T1) SC-NEVPT2 / eV | 2.858 |
| E(T2) SC-NEVPT2 / eV | 2.867 |
| f(S1) SC-NEVPT2 | 0.000569573 |
| f(S2) SC-NEVPT2 | 0.502184342 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOHLAW |
| SMILES | c1ccc(cc1)N1c2cccc3c4cccc5N(c6ccccc6)c6cccc(c7cccc1c7c23)c6c45 |
| InChI | InChI=1S/C36H22N2/c1-3-11-23(12-4-1)37-29-19-7-15-25-27-17-9-21-31-35(27)36-28(26-16-8-20-30(37)34(26)33(25)29)18-10-22-32(36)38(31)24-13-5-2-6-14-24/h1-22H |
| Molecular Formula | C36 H22 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOHLAW&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* |