Published April 29, 2026
| Version v1.0
Dataset
Open
DEFQIP01
Description
Excited state energies, ORCA output file and optimised ground state geometry of DEFQIP01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/00958970500330028 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.729 |
| E(S2) SA-CASSCF / eV | 4.733 |
| E(T1) SA-CASSCF / eV | 2.783 |
| E(T2) SA-CASSCF / eV | 4.311 |
| f(S1) SA-CASSCF | 0.741936441 |
| f(S2) SA-CASSCF | 0.226361048 |
| E(S1) SC-NEVPT2 / eV | 3.787 |
| E(S2) SC-NEVPT2 / eV | 4.257 |
| E(T1) SC-NEVPT2 / eV | 2.473 |
| E(T2) SC-NEVPT2 / eV | 4.1 |
| f(S1) SC-NEVPT2 | 0.594025583 |
| f(S2) SC-NEVPT2 | 0.203585117 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DEFQIP01 |
| SMILES | CCOC(=O)C1=CN=C(C(=O)N1)c1ccccc1 |
| InChI | InChI=1S/C13H12N2O3/c1-2-18-13(17)10-8-14-11(12(16)15-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,15,16) |
| Molecular Formula | C13 H12 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DEFQIP01&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* |