Published April 29, 2026
| Version v1.0
Dataset
Open
XOSBEO
Description
Excited state energies, ORCA output file and optimised ground state geometry of XOSBEO. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2014.10.111 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.664 |
| E(S2) SA-CASSCF / eV | 5.113 |
| E(T1) SA-CASSCF / eV | 3.876 |
| E(T2) SA-CASSCF / eV | 3.926 |
| f(S1) SA-CASSCF | 0.009344776 |
| f(S2) SA-CASSCF | 0.089321251 |
| E(S1) SC-NEVPT2 / eV | 2.819 |
| E(S2) SC-NEVPT2 / eV | 3.015 |
| E(T1) SC-NEVPT2 / eV | 2.864 |
| E(T2) SC-NEVPT2 / eV | 3.138 |
| f(S1) SC-NEVPT2 | 0.006042189 |
| f(S2) SC-NEVPT2 | 0.049248225 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XOSBEO |
| SMILES | N#CCCSC1=C(SCCC#N)SC(S1)=C1Sc2cc(C#N)c(cc2S1)C#N |
| InChI | InChI=1S/C18H10N4S6/c19-3-1-5-23-15-16(24-6-2-4-20)28-18(27-15)17-25-13-7-11(9-21)12(10-22)8-14(13)26-17/h7-8H,1-2,5-6H2 |
| Molecular Formula | C18 H10 N4 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XOSBEO&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* |