Published April 29, 2026
| Version v1.0
Dataset
Open
KAYNAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of KAYNAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(31.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:ca1038c69c47b8672466cfda2dbd5498
|
31.8 MB | Download |
|
md5:f5359cc77f4f890c62d8cc21f1d26611
|
1.7 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1038/nchem.2795 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.122 |
| E(S2) SA-CASSCF / eV | 2.758 |
| E(T1) SA-CASSCF / eV | 1.634 |
| E(T2) SA-CASSCF / eV | 2.716 |
| f(S1) SA-CASSCF | 0.229153589 |
| f(S2) SA-CASSCF | 0.010516362 |
| E(S1) SC-NEVPT2 / eV | 3.02 |
| E(S2) SC-NEVPT2 / eV | 3.897 |
| E(T1) SC-NEVPT2 / eV | 3.024 |
| E(T2) SC-NEVPT2 / eV | 3.766 |
| f(S1) SC-NEVPT2 | 0.326061652 |
| f(S2) SC-NEVPT2 | 0.014855303 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KAYNAC |
| SMILES | C=P1(c2ccccc2)c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C19H15P/c1-20(15-9-3-2-4-10-15)18-13-7-5-11-16(18)17-12-6-8-14-19(17)20/h2-14H,1H2 |
| Molecular Formula | C19 H15 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KAYNAC&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* |