Published April 29, 2026
| Version v1.0
Dataset
Open
ZIGHEC
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZIGHEC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:5baa430b7fa28a9d9b4f71d8771af152
|
100.3 MB | Download |
|
md5:0599398fe8512ef2dc0af57876766f45
|
3.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1246/bcsj.67.2795 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.151 |
| E(S2) SA-CASSCF / eV | 4.59 |
| E(T1) SA-CASSCF / eV | 2.459 |
| E(T2) SA-CASSCF / eV | 3.924 |
| f(S1) SA-CASSCF | 0.201680799 |
| f(S2) SA-CASSCF | 0.698493441 |
| E(S1) SC-NEVPT2 / eV | 3.519 |
| E(S2) SC-NEVPT2 / eV | 3.655 |
| E(T1) SC-NEVPT2 / eV | 2.566 |
| E(T2) SC-NEVPT2 / eV | 3.736 |
| f(S1) SC-NEVPT2 | 0.177571358 |
| f(S2) SC-NEVPT2 | 0.535481472 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZIGHEC |
| SMILES | CCOC(=O)C1=CC2=C(OC(C(=O)c3ccc(Cl)cc3)C1(O)c1ccccc1)C(=C1C=CC=CN21)CC |
| InChI | InChI=1S/C30H26ClNO5/c1-3-22-24-12-8-9-17-32(24)25-18-23(29(34)36-4-2)30(35,20-10-6-5-7-11-20)28(37-27(22)25)26(33)19-13-15-21(31)16-14-19/h5-18,28,35H,3-4H2,1-2H3 |
| Molecular Formula | C30 H26 Cl1 N1 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZIGHEC&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* |