Published April 29, 2026
| Version v1.0
Dataset
Open
OBOSOQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of OBOSOQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.7 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2017.01.007 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.983 |
| E(S2) SA-CASSCF / eV | 5.125 |
| E(T1) SA-CASSCF / eV | 3.333 |
| E(T2) SA-CASSCF / eV | 3.796 |
| f(S1) SA-CASSCF | 0.000156508 |
| f(S2) SA-CASSCF | 1.669046698 |
| E(S1) SC-NEVPT2 / eV | 3.705 |
| E(S2) SC-NEVPT2 / eV | 4.066 |
| E(T1) SC-NEVPT2 / eV | 2.97 |
| E(T2) SC-NEVPT2 / eV | 3.948 |
| f(S1) SC-NEVPT2 | 0.000159771 |
| f(S2) SC-NEVPT2 | 1.206669426 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OBOSOQ |
| SMILES | NC(=S)NN=Cc1cc2CCCN3CCCc(c1O)c23 |
| InChI | InChI=1S/C14H18N4OS/c15-14(20)17-16-8-10-7-9-3-1-5-18-6-2-4-11(12(9)18)13(10)19/h7-8,19H,1-6H2,(H3,15,17,20) |
| Molecular Formula | C14 H18 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OBOSOQ&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* |