Published April 29, 2026
| Version v1.0
Dataset
Open
CICMAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of CICMAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S160053680701817X (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.919 |
| E(S2) SA-CASSCF / eV | 5.814 |
| E(T1) SA-CASSCF / eV | 3.434 |
| E(T2) SA-CASSCF / eV | 4.292 |
| f(S1) SA-CASSCF | 0.026166586 |
| f(S2) SA-CASSCF | 1.019849216 |
| E(S1) SC-NEVPT2 / eV | 3.752 |
| E(S2) SC-NEVPT2 / eV | 4.262 |
| E(T1) SC-NEVPT2 / eV | 3.139 |
| E(T2) SC-NEVPT2 / eV | 3.878 |
| f(S1) SC-NEVPT2 | 0.022670736 |
| f(S2) SC-NEVPT2 | 0.65822841 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CICMAD |
| SMILES | Oc1ccc(cc1C=NNc1ccccc1)N(=O)=O |
| InChI | InChI=1S/C13H11N3O3/c17-13-7-6-12(16(18)19)8-10(13)9-14-15-11-4-2-1-3-5-11/h1-9,15,17H |
| Molecular Formula | C13 H11 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CICMAD&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* |