Published April 29, 2026
| Version v1.0
Dataset
Open
TELWEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of TELWEM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270196007457 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.645 |
| E(S2) SA-CASSCF / eV | 5.512 |
| E(T1) SA-CASSCF / eV | 2.953 |
| E(T2) SA-CASSCF / eV | 4.524 |
| f(S1) SA-CASSCF | 0.909242709 |
| f(S2) SA-CASSCF | 0.748998557 |
| E(S1) SC-NEVPT2 / eV | 3.57 |
| E(S2) SC-NEVPT2 / eV | 4.039 |
| E(T1) SC-NEVPT2 / eV | 2.677 |
| E(T2) SC-NEVPT2 / eV | 3.816 |
| f(S1) SC-NEVPT2 | 0.698747322 |
| f(S2) SC-NEVPT2 | 0.548914842 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TELWEM |
| SMILES | CCN(CC)c1ccc(cc1)C=C1C(=O)c2ccccc2C1=O |
| InChI | InChI=1S/C20H19NO2/c1-3-21(4-2)15-11-9-14(10-12-15)13-18-19(22)16-7-5-6-8-17(16)20(18)23/h5-13H,3-4H2,1-2H3 |
| Molecular Formula | C20 H19 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TELWEM&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* |