Published April 29, 2026
| Version v1.0
Dataset
Open
SIYJEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of SIYJEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.64.659 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.218 |
| E(S2) SA-CASSCF / eV | 3.223 |
| E(T1) SA-CASSCF / eV | 1.915 |
| E(T2) SA-CASSCF / eV | 2.94 |
| f(S1) SA-CASSCF | 5.86e-06 |
| f(S2) SA-CASSCF | 0.006900987 |
| E(S1) SC-NEVPT2 / eV | 2.501 |
| E(S2) SC-NEVPT2 / eV | 2.516 |
| E(T1) SC-NEVPT2 / eV | 1.647 |
| E(T2) SC-NEVPT2 / eV | 2.34 |
| f(S1) SC-NEVPT2 | 4.55e-06 |
| f(S2) SC-NEVPT2 | 0.005386785 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SIYJEP |
| SMILES | CC(C)(C)c1ccc2c3ccc(cc3C(=C=C=C3c4cc(ccc4c4ccc(cc34)C(C)(C)C)C(C)(C)C)c2c1)C(C)(C)C |
| InChI | InChI=1S/C44H48/c1-41(2,3)27-13-17-31-32-18-14-28(42(4,5)6)24-38(32)35(37(31)23-27)21-22-36-39-25-29(43(7,8)9)15-19-33(39)34-20-16-30(26-40(34)36)44(10,11)12/h13-20,23-26H,1-12H3 |
| Molecular Formula | C44 H48 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SIYJEP&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* |