Published April 29, 2026
| Version v1.0
Dataset
Open
CARJEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of CARJEM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chem.201103774 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.7 |
| E(S2) SA-CASSCF / eV | 5.678 |
| E(T1) SA-CASSCF / eV | 3.424 |
| E(T2) SA-CASSCF / eV | 4.434 |
| f(S1) SA-CASSCF | 5.74e-07 |
| f(S2) SA-CASSCF | 0.214411834 |
| E(S1) SC-NEVPT2 / eV | 3.756 |
| E(S2) SC-NEVPT2 / eV | 4.014 |
| E(T1) SC-NEVPT2 / eV | 2.958 |
| E(T2) SC-NEVPT2 / eV | 3.719 |
| f(S1) SC-NEVPT2 | 4.59e-07 |
| f(S2) SC-NEVPT2 | 0.15156796 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CARJEM |
| SMILES | Brc1cc2ccc3cc(Br)cc4ccc(c1)c2c34 |
| InChI | InChI=1S/C16H8Br2/c17-13-5-9-1-2-10-6-14(18)8-12-4-3-11(7-13)15(9)16(10)12/h1-8H |
| Molecular Formula | C16 H8 Br2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CARJEM&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* |