Published April 29, 2026
| Version v1.0
Dataset
Open
BETJER
Description
Excited state energies, ORCA output file and optimised ground state geometry of BETJER. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(20.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3CE27028A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.63 |
| E(S2) SA-CASSCF / eV | 7.371 |
| E(T1) SA-CASSCF / eV | 3.557 |
| E(T2) SA-CASSCF / eV | 4.631 |
| f(S1) SA-CASSCF | 0.005675949 |
| f(S2) SA-CASSCF | 0.053483741 |
| E(S1) SC-NEVPT2 / eV | 5.057 |
| E(S2) SC-NEVPT2 / eV | 6.965 |
| E(T1) SC-NEVPT2 / eV | 4.161 |
| E(T2) SC-NEVPT2 / eV | 4.689 |
| f(S1) SC-NEVPT2 | 0.00619961 |
| f(S2) SC-NEVPT2 | 0.050541442 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BETJER |
| SMILES | CC(NH2+ Cc1ccc(cc1)C(O)=O)C(=O)O- |
| InChI | InChI=1S/C11H13NO4/c1-7(10(13)14)12-6-8-2-4-9(5-3-8)11(15)16/h2-5,7,12H,6H2,1H3,(H,13,14)(H,15,16) |
| Molecular Formula | C11 H13 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BETJER&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* |