Published April 29, 2026
| Version v1.0
Dataset
Open
ONADIS
Description
Excited state energies, ORCA output file and optimised ground state geometry of ONADIS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(50.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a9e45c6d4ab7990efc0b28b002753816
|
50.4 MB | Download |
|
md5:fc57c2427fe06c72aec431875e2d4519
|
2.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1038/srep25544 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.938 |
| E(S2) SA-CASSCF / eV | 5.244 |
| E(T1) SA-CASSCF / eV | 3.756 |
| E(T2) SA-CASSCF / eV | 3.942 |
| f(S1) SA-CASSCF | 0.003646149 |
| f(S2) SA-CASSCF | 0.131177651 |
| E(S1) SC-NEVPT2 / eV | 3.008 |
| E(S2) SC-NEVPT2 / eV | 3.983 |
| E(T1) SC-NEVPT2 / eV | 3.577 |
| E(T2) SC-NEVPT2 / eV | 3.841 |
| f(S1) SC-NEVPT2 | 0.002221178 |
| f(S2) SC-NEVPT2 | 0.099644574 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ONADIS |
| SMILES | CCCSC1=C(SCCC)SC(S1)=C1Sc2cc3NN=Nc3cc2S1 |
| InChI | InChI=1S/C16H17N3S6/c1-3-5-20-13-14(21-6-4-2)25-16(24-13)15-22-11-7-9-10(18-19-17-9)8-12(11)23-15/h7-8H,3-6H2,1-2H3,(H,17,18,19) |
| Molecular Formula | C16 H17 N3 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ONADIS&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* |