Published April 29, 2026
| Version v1.0
Dataset
Open
BIXMIG
Description
Excited state energies, ORCA output file and optimised ground state geometry of BIXMIG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4NJ00281D (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.145 |
| E(S2) SA-CASSCF / eV | 4.968 |
| E(T1) SA-CASSCF / eV | 3.295 |
| E(T2) SA-CASSCF / eV | 4.04 |
| f(S1) SA-CASSCF | 0.343631854 |
| f(S2) SA-CASSCF | 0.101545591 |
| E(S1) SC-NEVPT2 / eV | 2.892 |
| E(S2) SC-NEVPT2 / eV | 4.48 |
| E(T1) SC-NEVPT2 / eV | 2.705 |
| E(T2) SC-NEVPT2 / eV | 3.898 |
| f(S1) SC-NEVPT2 | 0.239701949 |
| f(S2) SC-NEVPT2 | 0.091585031 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BIXMIG |
| SMILES | OC(=O)C=C(n+ 1ccc(cc1)C#N)C(=O)O- |
| InChI | InChI=1S/C10H6N2O4/c11-6-7-1-3-12(4-2-7)8(10(15)16)5-9(13)14/h1-5H,(H-,13,14,15,16) |
| Molecular Formula | C10 H6 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BIXMIG&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* |