Published April 29, 2026
| Version v1.0
Dataset
Open
HIFQIY
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIFQIY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(71.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo400502t (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.666 |
| E(S2) SA-CASSCF / eV | 5.508 |
| E(T1) SA-CASSCF / eV | 3.537 |
| E(T2) SA-CASSCF / eV | 4.281 |
| f(S1) SA-CASSCF | 0.009582095 |
| f(S2) SA-CASSCF | 0.131432751 |
| E(S1) SC-NEVPT2 / eV | 3.046 |
| E(S2) SC-NEVPT2 / eV | 3.106 |
| E(T1) SC-NEVPT2 / eV | 2.91 |
| E(T2) SC-NEVPT2 / eV | 3.228 |
| f(S1) SC-NEVPT2 | 0.006254335 |
| f(S2) SC-NEVPT2 | 0.074115385 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIFQIY |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1SC2=CN(C=C2S1)c1ccc(OC)cc1 |
| InChI | InChI=1S/C21H23NOS6/c1-4-10-24-18-19(25-11-5-2)29-21(28-18)20-26-16-12-22(13-17(16)27-20)14-6-8-15(23-3)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3 |
| Molecular Formula | C21 H23 N1 O1 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIFQIY&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* |