Published April 29, 2026
| Version v1.0
Dataset
Open
PAQMOK
Description
Excited state energies, ORCA output file and optimised ground state geometry of PAQMOK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(39.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg034068c (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.782 |
| E(S2) SA-CASSCF / eV | 4.958 |
| E(T1) SA-CASSCF / eV | 2.448 |
| E(T2) SA-CASSCF / eV | 3.24 |
| f(S1) SA-CASSCF | 0.033022708 |
| f(S2) SA-CASSCF | 0.946686537 |
| E(S1) SC-NEVPT2 / eV | 3.827 |
| E(S2) SC-NEVPT2 / eV | 4.346 |
| E(T1) SC-NEVPT2 / eV | 2.331 |
| E(T2) SC-NEVPT2 / eV | 3.259 |
| f(S1) SC-NEVPT2 | 0.030012267 |
| f(S2) SC-NEVPT2 | 0.7307525 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PAQMOK |
| SMILES | CCN(CC)c1ccc(C=CC=NC(C#N)=C(N)C#N)cc1 |
| InChI | InChI=1S/C17H19N5/c1-3-22(4-2)15-9-7-14(8-10-15)6-5-11-21-17(13-19)16(20)12-18/h5-11H,3-4,20H2,1-2H3 |
| Molecular Formula | C17 H19 N5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PAQMOK&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* |