Published April 29, 2026
| Version v1.0
Dataset
Open
CEJWOD
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEJWOD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270184003371 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.236 |
| E(S2) SA-CASSCF / eV | 5.295 |
| E(T1) SA-CASSCF / eV | 3.053 |
| E(T2) SA-CASSCF / eV | 3.214 |
| f(S1) SA-CASSCF | 0.001091184 |
| f(S2) SA-CASSCF | 0.337510384 |
| E(S1) SC-NEVPT2 / eV | 3.463 |
| E(S2) SC-NEVPT2 / eV | 4.701 |
| E(T1) SC-NEVPT2 / eV | 3.292 |
| E(T2) SC-NEVPT2 / eV | 3.497 |
| f(S1) SC-NEVPT2 | 0.001167601 |
| f(S2) SC-NEVPT2 | 0.299630658 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEJWOD |
| SMILES | CNH+ (C)CCCNC(=S)S- |
| InChI | InChI=1S/C6H14N2S2/c1-8(2)5-3-4-7-6(9)10/h3-5H2,1-2H3,(H2,7,9,10) |
| Molecular Formula | C6 H14 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJWOD&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* |