Published April 29, 2026
| Version v1.0
Dataset
Open
CIDDEZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CIDDEZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270107016952 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.772 |
| E(S2) SA-CASSCF / eV | 10.21 |
| E(T1) SA-CASSCF / eV | 5.432 |
| E(T2) SA-CASSCF / eV | 6.495 |
| f(S1) SA-CASSCF | 0.002165573 |
| f(S2) SA-CASSCF | 0.012594829 |
| E(S1) SC-NEVPT2 / eV | 5.747 |
| E(S2) SC-NEVPT2 / eV | 8.747 |
| E(T1) SC-NEVPT2 / eV | 5.459 |
| E(T2) SC-NEVPT2 / eV | 6.612 |
| f(S1) SC-NEVPT2 | 0.002156414 |
| f(S2) SC-NEVPT2 | 0.010790416 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CIDDEZ |
| SMILES | NH3+ CC(CC(C)C)CC(=O)O- |
| InChI | InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11) |
| Molecular Formula | C8 H17 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CIDDEZ&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* |