Published April 29, 2026
| Version v1.0
Dataset
Open
DARTAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of DARTAS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo0501801 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.307 |
| E(S2) SA-CASSCF / eV | 4.638 |
| E(T1) SA-CASSCF / eV | 3.836 |
| E(T2) SA-CASSCF / eV | 3.956 |
| f(S1) SA-CASSCF | 0.090831178 |
| f(S2) SA-CASSCF | 0.011388858 |
| E(S1) SC-NEVPT2 / eV | 2.945 |
| E(S2) SC-NEVPT2 / eV | 2.952 |
| E(T1) SC-NEVPT2 / eV | 2.787 |
| E(T2) SC-NEVPT2 / eV | 2.998 |
| f(S1) SC-NEVPT2 | 0.062106178 |
| f(S2) SC-NEVPT2 | 0.007247335 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DARTAS |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1Sc2cc(C#N)c(cc2S1)C#N |
| InChI | InChI=1S/C18H16N2S6/c1-3-5-21-15-16(22-6-4-2)26-18(25-15)17-23-13-7-11(9-19)12(10-20)8-14(13)24-17/h7-8H,3-6H2,1-2H3 |
| Molecular Formula | C18 H16 N2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DARTAS&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* |