Published April 29, 2026
| Version v1.0
Dataset
Open
ARAGAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of ARAGAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.200902695 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.518 |
| E(S2) SA-CASSCF / eV | 4.6 |
| E(T1) SA-CASSCF / eV | 2.874 |
| E(T2) SA-CASSCF / eV | 3.123 |
| f(S1) SA-CASSCF | 0.301864193 |
| f(S2) SA-CASSCF | 0.000275495 |
| E(S1) SC-NEVPT2 / eV | 2.665 |
| E(S2) SC-NEVPT2 / eV | 3.156 |
| E(T1) SC-NEVPT2 / eV | 2.418 |
| E(T2) SC-NEVPT2 / eV | 2.784 |
| f(S1) SC-NEVPT2 | 0.210863332 |
| f(S2) SC-NEVPT2 | 0.000159639 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ARAGAC |
| SMILES | Cc1cc2c(cc1C)c(c1ccccc1)c1c3ccc4c5c(C)ccc(C)c5c5ccc(c3c45)c1c2c1ccccc1 |
| InChI | InChI=1S/C42H30/c1-23-15-16-24(2)36-30-18-20-32-40-31(19-17-29(35(23)36)39(30)40)41-37(27-11-7-5-8-12-27)33-21-25(3)26(4)22-34(33)38(42(32)41)28-13-9-6-10-14-28/h5-22H,1-4H3 |
| Molecular Formula | C42 H30 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ARAGAC&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* |