Published April 29, 2026
| Version v1.0
Dataset
Open
ECUNAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of ECUNAR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(145.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja011453m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.234 |
| E(S2) SA-CASSCF / eV | 5.101 |
| E(T1) SA-CASSCF / eV | 2.756 |
| E(T2) SA-CASSCF / eV | 3.636 |
| f(S1) SA-CASSCF | 0.026360457 |
| f(S2) SA-CASSCF | 0.078247515 |
| E(S1) SC-NEVPT2 / eV | 3.872 |
| E(S2) SC-NEVPT2 / eV | 4.17 |
| E(T1) SC-NEVPT2 / eV | 2.804 |
| E(T2) SC-NEVPT2 / eV | 3.499 |
| f(S1) SC-NEVPT2 | 0.025963977 |
| f(S2) SC-NEVPT2 | 0.059397179 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ECUNAR |
| SMILES | CC(C)(C)c1cc(c2c(c3ccccc3)c(c3ccccc3)c(c3ccccc3)c3c4ccccc4c1c23)C(C)(C)C |
| InChI | InChI=1S/C42H38/c1-41(2,3)32-26-33(42(4,5)6)39-36(29-22-14-9-15-23-29)34(27-18-10-7-11-19-27)35(28-20-12-8-13-21-28)38-31-25-17-16-24-30(31)37(32)40(38)39/h7-26H,1-6H3 |
| Molecular Formula | C42 H38 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ECUNAR&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* |