Published April 29, 2026
| Version v1.0
Dataset
Open
GICWUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of GICWUK. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270188001192 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.118 |
| E(S2) SA-CASSCF / eV | 4.633 |
| E(T1) SA-CASSCF / eV | 3.286 |
| E(T2) SA-CASSCF / eV | 3.34 |
| f(S1) SA-CASSCF | 0.099564601 |
| f(S2) SA-CASSCF | 1.321717227 |
| E(S1) SC-NEVPT2 / eV | 2.661 |
| E(S2) SC-NEVPT2 / eV | 3.021 |
| E(T1) SC-NEVPT2 / eV | 2.278 |
| E(T2) SC-NEVPT2 / eV | 2.408 |
| f(S1) SC-NEVPT2 | 0.064337981 |
| f(S2) SC-NEVPT2 | 0.861771221 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GICWUK |
| SMILES | CCCc1c2c3cccc4cccc(c2c(CCC)c2c5cccc6cccc(c12)c56)c34 |
| InChI | InChI=1S/C32H26/c1-3-9-21-29-23-15-5-11-19-13-7-17-25(27(19)23)31(29)22(10-4-2)32-26-18-8-14-20-12-6-16-24(28(20)26)30(21)32/h5-8,11-18H,3-4,9-10H2,1-2H3 |
| Molecular Formula | C32 H26 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GICWUK&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* |