Published April 29, 2026
| Version v1.0
Dataset
Open
IYIZIB
Description
Excited state energies, ORCA output file and optimised ground state geometry of IYIZIB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(52.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:3a0c63371f5672b6bcc8da72f6984451
|
52.8 MB | Download |
|
md5:d3f42d8c518839cf211ab4ea77d53797
|
2.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetasy.2016.10.014 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.43 |
| E(S2) SA-CASSCF / eV | 5.64 |
| E(T1) SA-CASSCF / eV | 2.909 |
| E(T2) SA-CASSCF / eV | 3.725 |
| f(S1) SA-CASSCF | 0.012952317 |
| f(S2) SA-CASSCF | 0.079053958 |
| E(S1) SC-NEVPT2 / eV | 4.658 |
| E(S2) SC-NEVPT2 / eV | 5.45 |
| E(T1) SC-NEVPT2 / eV | 3.081 |
| E(T2) SC-NEVPT2 / eV | 3.918 |
| f(S1) SC-NEVPT2 | 0.013619821 |
| f(S2) SC-NEVPT2 | 0.076387805 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IYIZIB |
| SMILES | CCOC(=O)C1=C(OC(=O)C(C)C1CC)C=Cc1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C19H21NO6/c1-4-15-12(3)18(21)26-16(17(15)19(22)25-5-2)11-8-13-6-9-14(10-7-13)20(23)24/h6-12,15H,4-5H2,1-3H3 |
| Molecular Formula | C19 H21 N1 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IYIZIB&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* |