Published April 29, 2026
| Version v1.0
Dataset
Open
CAMCIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of CAMCIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(12.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccwdpyw (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.805 |
| E(S2) SA-CASSCF / eV | 5.151 |
| E(T1) SA-CASSCF / eV | 3.012 |
| E(T2) SA-CASSCF / eV | 4.136 |
| f(S1) SA-CASSCF | 0.670616166 |
| f(S2) SA-CASSCF | 0.090726238 |
| E(S1) SC-NEVPT2 / eV | 3.971 |
| E(S2) SC-NEVPT2 / eV | 4.823 |
| E(T1) SC-NEVPT2 / eV | 2.884 |
| E(T2) SC-NEVPT2 / eV | 4.248 |
| f(S1) SC-NEVPT2 | 0.554186927 |
| f(S2) SC-NEVPT2 | 0.084955961 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CAMCIE |
| SMILES | Oc1ccc(cc1)N=C1OC(=O)C=C1 |
| InChI | InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9-5-6-10(13)14-9/h1-6,12H |
| Molecular Formula | C10 H7 N1 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CAMCIE&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* |