Published April 29, 2026
| Version v1.0
Dataset
Open
IZARAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZARAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536804018379 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.812 |
| E(S2) SA-CASSCF / eV | 4.15 |
| E(T1) SA-CASSCF / eV | 2.942 |
| E(T2) SA-CASSCF / eV | 3.669 |
| f(S1) SA-CASSCF | 5.59e-07 |
| f(S2) SA-CASSCF | 0.702073088 |
| E(S1) SC-NEVPT2 / eV | 1.929 |
| E(S2) SC-NEVPT2 / eV | 3.342 |
| E(T1) SC-NEVPT2 / eV | 1.812 |
| E(T2) SC-NEVPT2 / eV | 2.594 |
| f(S1) SC-NEVPT2 | 2.83e-07 |
| f(S2) SC-NEVPT2 | 0.565423497 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZARAC |
| SMILES | COc1ccn+ (cc1)C1=C(O- )C(=O)C1=O |
| InChI | InChI=1S/C10H7NO4/c1-15-6-2-4-11(5-3-6)7-8(12)10(14)9(7)13/h2-5H,1H3 |
| Molecular Formula | C10 H7 N1 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZARAC&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* |