Published April 29, 2026
| Version v1.0
Dataset
Open
MUBTEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUBTEJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809024751 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.609 |
| E(S2) SA-CASSCF / eV | 5.34 |
| E(T1) SA-CASSCF / eV | 2.831 |
| E(T2) SA-CASSCF / eV | 3.327 |
| f(S1) SA-CASSCF | 3.151177784 |
| f(S2) SA-CASSCF | 0.016755553 |
| E(S1) SC-NEVPT2 / eV | 3.224 |
| E(S2) SC-NEVPT2 / eV | 4.353 |
| E(T1) SC-NEVPT2 / eV | 2.472 |
| E(T2) SC-NEVPT2 / eV | 2.956 |
| f(S1) SC-NEVPT2 | 2.204454989 |
| f(S2) SC-NEVPT2 | 0.013657074 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUBTEJ |
| SMILES | O=N(=O)c1ccc(C=Cc2ccc(cc2)C=Cc2ccc(cc2)N(=O)=O)cc1 |
| InChI | InChI=1S/C22H16N2O4/c25-23(26)21-13-9-19(10-14-21)7-5-17-1-2-18(4-3-17)6-8-20-11-15-22(16-12-20)24(27)28/h1-16H |
| Molecular Formula | C22 H16 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUBTEJ&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* |