Published April 29, 2026
| Version v1.0
Dataset
Open
SEKCIX
Description
Excited state energies, ORCA output file and optimised ground state geometry of SEKCIX. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(94.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:0e196b1fde59ea13c83944e05b17adbf
|
94.5 MB | Download |
|
md5:3468d8d3add048a750aebbca138ab1a3
|
3.0 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201700500 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.938 |
| E(S2) SA-CASSCF / eV | 5.069 |
| E(T1) SA-CASSCF / eV | 2.909 |
| E(T2) SA-CASSCF / eV | 3.73 |
| f(S1) SA-CASSCF | 0.398272147 |
| f(S2) SA-CASSCF | 0.633386351 |
| E(S1) SC-NEVPT2 / eV | 3.684 |
| E(S2) SC-NEVPT2 / eV | 3.81 |
| E(T1) SC-NEVPT2 / eV | 2.983 |
| E(T2) SC-NEVPT2 / eV | 3.451 |
| f(S1) SC-NEVPT2 | 0.297134901 |
| f(S2) SC-NEVPT2 | 0.476110275 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SEKCIX |
| SMILES | CCOC(=O)C=CC1=CC(=C(N1c1ccc(OC)cc1)c1ccc(cc1)N(=O)=O)C=CC(=O)OCC |
| InChI | InChI=1S/C27H26N2O7/c1-4-35-25(30)16-8-20-18-23(13-17-26(31)36-5-2)28(21-11-14-24(34-3)15-12-21)27(20)19-6-9-22(10-7-19)29(32)33/h6-18H,4-5H2,1-3H3 |
| Molecular Formula | C27 H26 N2 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SEKCIX&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* |