Published April 29, 2026
| Version v1.0
Dataset
Open
IGACAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of IGACAV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536808034193 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.326 |
| E(S2) SA-CASSCF / eV | 5.448 |
| E(T1) SA-CASSCF / eV | 3.52 |
| E(T2) SA-CASSCF / eV | 4.205 |
| f(S1) SA-CASSCF | 0.141193909 |
| f(S2) SA-CASSCF | 0.312627944 |
| E(S1) SC-NEVPT2 / eV | 4.496 |
| E(S2) SC-NEVPT2 / eV | 4.73 |
| E(T1) SC-NEVPT2 / eV | 3.228 |
| E(T2) SC-NEVPT2 / eV | 4.085 |
| f(S1) SC-NEVPT2 | 0.12540892 |
| f(S2) SC-NEVPT2 | 0.257961758 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IGACAV |
| SMILES | COc1ccc(cc1OC)N=Cc1cccc(c1)N(=O)=O |
| InChI | InChI=1S/C15H14N2O4/c1-20-14-7-6-12(9-15(14)21-2)16-10-11-4-3-5-13(8-11)17(18)19/h3-10H,1-2H3 |
| Molecular Formula | C15 H14 N2 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IGACAV&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* |