Published April 29, 2026
| Version v1.0
Dataset
Open
KOBXII
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOBXII. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270190012392 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.224 |
| E(S2) SA-CASSCF / eV | 4.726 |
| E(T1) SA-CASSCF / eV | 3.284 |
| E(T2) SA-CASSCF / eV | 3.384 |
| f(S1) SA-CASSCF | 0.122853541 |
| f(S2) SA-CASSCF | 1.368213496 |
| E(S1) SC-NEVPT2 / eV | 2.685 |
| E(S2) SC-NEVPT2 / eV | 3.004 |
| E(T1) SC-NEVPT2 / eV | 2.305 |
| E(T2) SC-NEVPT2 / eV | 2.437 |
| f(S1) SC-NEVPT2 | 0.078081429 |
| f(S2) SC-NEVPT2 | 0.8695215 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOBXII |
| SMILES | c1ccc(cc1)c1c2c3cccc4cccc(c34)c2c(c2ccccc2)c2c3cccc4cccc(c34)c12 |
| InChI | InChI=1S/C38H22/c1-3-11-25(12-4-1)33-35-27-19-7-15-23-17-9-21-29(31(23)27)37(35)34(26-13-5-2-6-14-26)38-30-22-10-18-24-16-8-20-28(32(24)30)36(33)38/h1-22H |
| Molecular Formula | C38 H22 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOBXII&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* |