Published April 29, 2026
| Version v1.0
Dataset
Open
TEXJEM
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEXJEM. Full dataset available here: BenchmarkSet1500.csv.
Files
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(108.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic061882r (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.06 |
| E(S2) SA-CASSCF / eV | 5.931 |
| E(T1) SA-CASSCF / eV | 3.473 |
| E(T2) SA-CASSCF / eV | 3.492 |
| f(S1) SA-CASSCF | 0.039316809 |
| f(S2) SA-CASSCF | 0.081398845 |
| E(S1) SC-NEVPT2 / eV | 2.763 |
| E(S2) SC-NEVPT2 / eV | 3.88 |
| E(T1) SC-NEVPT2 / eV | 3.05 |
| E(T2) SC-NEVPT2 / eV | 3.383 |
| f(S1) SC-NEVPT2 | 0.021469175 |
| f(S2) SC-NEVPT2 | 0.053252505 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEXJEM |
| SMILES | N#CCCSC1=C(SCCC#N)SC(S1)=C1SC2=C(SCCOCCOCCOCCOCCS2)S1 |
| InChI | InChI=1S/C22H28N2O4S8/c23-3-1-13-29-17-18(30-14-2-4-24)34-21(33-17)22-35-19-20(36-22)32-16-12-28-10-8-26-6-5-25-7-9-27-11-15-31-19/h1-2,5-16H2 |
| Molecular Formula | C22 H28 N2 O4 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEXJEM&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* |