Published April 29, 2026
| Version v1.0
Dataset
Open
KIGCIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIGCIN. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.200700127 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.846 |
| E(S2) SA-CASSCF / eV | 5.296 |
| E(T1) SA-CASSCF / eV | 2.88 |
| E(T2) SA-CASSCF / eV | 4.569 |
| f(S1) SA-CASSCF | 0.000341055 |
| f(S2) SA-CASSCF | 0.698301507 |
| E(S1) SC-NEVPT2 / eV | 3.76 |
| E(S2) SC-NEVPT2 / eV | 4.027 |
| E(T1) SC-NEVPT2 / eV | 2.614 |
| E(T2) SC-NEVPT2 / eV | 3.894 |
| f(S1) SC-NEVPT2 | 0.000283378 |
| f(S2) SC-NEVPT2 | 0.495780775 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIGCIN |
| SMILES | OC(=O)CCC(CCC(O)=O)(CCC(O)=O)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 |
| InChI | InChI=1S/C30H31NO7/c32-24(31-30(16-13-25(33)34,17-14-26(35)36)18-15-27(37)38)6-2-3-19-7-8-22-10-9-20-4-1-5-21-11-12-23(19)29(22)28(20)21/h1,4-5,7-12H,2-3,6,13-18H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38) |
| Molecular Formula | C30 H31 N1 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGCIN&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* |