Published April 29, 2026
| Version v1.0
Dataset
Open
QIMKIG04
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIMKIG04. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b809662g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.507 |
| E(S2) SA-CASSCF / eV | 7.649 |
| E(T1) SA-CASSCF / eV | 5.217 |
| E(T2) SA-CASSCF / eV | 5.997 |
| f(S1) SA-CASSCF | 0.000855753 |
| f(S2) SA-CASSCF | 0.068798385 |
| E(S1) SC-NEVPT2 / eV | 5.953 |
| E(S2) SC-NEVPT2 / eV | 7.629 |
| E(T1) SC-NEVPT2 / eV | 5.669 |
| E(T2) SC-NEVPT2 / eV | 6.643 |
| f(S1) SC-NEVPT2 | 0.000925142 |
| f(S2) SC-NEVPT2 | 0.068613685 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIMKIG04 |
| SMILES | NH3+ CC1(CCCCC1)CC(=O)O- |
| InChI | InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) |
| Molecular Formula | C9 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIMKIG04&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* |