Published April 29, 2026
| Version v1.0
Dataset
Open
HALFEH
Description
Excited state energies, ORCA output file and optimised ground state geometry of HALFEH. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s10870-011-0175-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.389 |
| E(S2) SA-CASSCF / eV | 6.13 |
| E(T1) SA-CASSCF / eV | 3.451 |
| E(T2) SA-CASSCF / eV | 3.629 |
| f(S1) SA-CASSCF | 0.114902682 |
| f(S2) SA-CASSCF | 0.78365356 |
| E(S1) SC-NEVPT2 / eV | 2.968 |
| E(S2) SC-NEVPT2 / eV | 3.837 |
| E(T1) SC-NEVPT2 / eV | 3.0 |
| E(T2) SC-NEVPT2 / eV | 3.175 |
| f(S1) SC-NEVPT2 | 0.06327108 |
| f(S2) SC-NEVPT2 | 0.49055269 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HALFEH |
| SMILES | O=C(Nc1cccc2cccnc12)C1=CSC(S1)=C1Sc2ccccc2S1 |
| InChI | InChI=1S/C20H12N2OS4/c23-18(22-13-7-3-5-12-6-4-10-21-17(12)13)16-11-24-19(27-16)20-25-14-8-1-2-9-15(14)26-20/h1-11H,(H,22,23) |
| Molecular Formula | C20 H12 N2 O1 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HALFEH&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* |