Published April 29, 2026
| Version v1.0
Dataset
Open
OJECEN
Description
Excited state energies, ORCA output file and optimised ground state geometry of OJECEN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(19.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc1j9500 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.939 |
| E(S2) SA-CASSCF / eV | 6.359 |
| E(T1) SA-CASSCF / eV | 5.713 |
| E(T2) SA-CASSCF / eV | 5.848 |
| f(S1) SA-CASSCF | 0.006695124 |
| f(S2) SA-CASSCF | 0.027416656 |
| E(S1) SC-NEVPT2 / eV | 5.619 |
| E(S2) SC-NEVPT2 / eV | 6.269 |
| E(T1) SC-NEVPT2 / eV | 5.324 |
| E(T2) SC-NEVPT2 / eV | 5.605 |
| f(S1) SC-NEVPT2 | 0.006333667 |
| f(S2) SC-NEVPT2 | 0.027027621 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OJECEN |
| SMILES | OCC(NC(=O)C1NH2+ CC(O)C1)C(=O)O- |
| InChI | InChI=1S/C8H14N2O5/c11-3-6(8(14)15)10-7(13)5-1-4(12)2-9-5/h4-6,9,11-12H,1-3H2,(H,10,13)(H,14,15) |
| Molecular Formula | C8 H14 N2 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OJECEN&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* |