Published April 29, 2026
| Version v1.0
Dataset
Open
PAQJOH
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAQJOH. Full dataset available here: BenchmarkSet1500.csv.
Files
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(27.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2005.01.024 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.371 |
| E(S2) SA-CASSCF / eV | 5.617 |
| E(T1) SA-CASSCF / eV | 3.232 |
| E(T2) SA-CASSCF / eV | 3.349 |
| f(S1) SA-CASSCF | 0.000234588 |
| f(S2) SA-CASSCF | 0.331532303 |
| E(S1) SC-NEVPT2 / eV | 3.55 |
| E(S2) SC-NEVPT2 / eV | 4.337 |
| E(T1) SC-NEVPT2 / eV | 3.452 |
| E(T2) SC-NEVPT2 / eV | 3.592 |
| f(S1) SC-NEVPT2 | 0.000247009 |
| f(S2) SC-NEVPT2 | 0.255975567 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAQJOH |
| SMILES | CC1=CC(=NN1)C=NNC(=S)N1CCCCC1 |
| InChI | InChI=1S/C11H17N5S/c1-9-7-10(14-13-9)8-12-15-11(17)16-5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,13,14)(H,15,17) |
| Molecular Formula | C11 H17 N5 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAQJOH&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* |