Published April 29, 2026
| Version v1.0
Dataset
Open
CEJPUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of CEJPUC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270184003127 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.517 |
| E(S2) SA-CASSCF / eV | 5.93 |
| E(T1) SA-CASSCF / eV | 2.915 |
| E(T2) SA-CASSCF / eV | 4.14 |
| f(S1) SA-CASSCF | 0.099145207 |
| f(S2) SA-CASSCF | 0.007405281 |
| E(S1) SC-NEVPT2 / eV | 4.967 |
| E(S2) SC-NEVPT2 / eV | 5.566 |
| E(T1) SC-NEVPT2 / eV | 2.836 |
| E(T2) SC-NEVPT2 / eV | 4.164 |
| f(S1) SC-NEVPT2 | 0.089262192 |
| f(S2) SC-NEVPT2 | 0.006951376 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CEJPUC |
| SMILES | CC1=C(C)C(NC1=O)=Cc1ccccn1 |
| InChI | InChI=1S/C12H12N2O/c1-8-9(2)12(15)14-11(8)7-10-5-3-4-6-13-10/h3-7H,1-2H3,(H,14,15) |
| Molecular Formula | C12 H12 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CEJPUC&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* |