Published April 29, 2026
| Version v1.0
Dataset
Open
AKEQAJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of AKEQAJ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270110049905 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.721 |
| E(S2) SA-CASSCF / eV | 5.786 |
| E(T1) SA-CASSCF / eV | 3.704 |
| E(T2) SA-CASSCF / eV | 4.989 |
| f(S1) SA-CASSCF | 0.041505052 |
| f(S2) SA-CASSCF | 0.913642982 |
| E(S1) SC-NEVPT2 / eV | 4.042 |
| E(S2) SC-NEVPT2 / eV | 4.686 |
| E(T1) SC-NEVPT2 / eV | 3.338 |
| E(T2) SC-NEVPT2 / eV | 4.577 |
| f(S1) SC-NEVPT2 | 0.034000527 |
| f(S2) SC-NEVPT2 | 0.638215057 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AKEQAJ |
| SMILES | CCOC(=O)CSC(SCC(=O)OCC)=NN=C(N)c1cnccn1 |
| InChI | InChI=1S/C14H19N5O4S2/c1-3-22-11(20)8-24-14(25-9-12(21)23-4-2)19-18-13(15)10-7-16-5-6-17-10/h5-7H,3-4,8-9H2,1-2H3,(H2,15,18) |
| Molecular Formula | C14 H19 N5 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AKEQAJ&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* |