Published April 29, 2026
| Version v1.0
Dataset
Open
PEFJER01
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEFJER01. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg201554t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.6 |
| E(S2) SA-CASSCF / eV | 5.091 |
| E(T1) SA-CASSCF / eV | 2.891 |
| E(T2) SA-CASSCF / eV | 4.336 |
| f(S1) SA-CASSCF | 0.020369356 |
| f(S2) SA-CASSCF | 0.34036056 |
| E(S1) SC-NEVPT2 / eV | 3.463 |
| E(S2) SC-NEVPT2 / eV | 3.893 |
| E(T1) SC-NEVPT2 / eV | 2.568 |
| E(T2) SC-NEVPT2 / eV | 3.437 |
| f(S1) SC-NEVPT2 | 0.015336128 |
| f(S2) SC-NEVPT2 | 0.260259775 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEFJER01 |
| SMILES | CC1(C)OB(OC1(C)C)c1cc2ccc3cccc4ccc(c1)c2c34 |
| InChI | InChI=1S/C22H21BO2/c1-21(2)22(3,4)25-23(24-21)18-12-16-10-8-14-6-5-7-15-9-11-17(13-18)20(16)19(14)15/h5-13H,1-4H3 |
| Molecular Formula | C22 H21 B1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEFJER01&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* |