Published April 29, 2026
| Version v1.0
Dataset
Open
GIKNAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of GIKNAR. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2013.04.135 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.965 |
| E(S2) SA-CASSCF / eV | 5.155 |
| E(T1) SA-CASSCF / eV | 4.224 |
| E(T2) SA-CASSCF / eV | 4.417 |
| f(S1) SA-CASSCF | 0.101879115 |
| f(S2) SA-CASSCF | 0.019684867 |
| E(S1) SC-NEVPT2 / eV | 4.621 |
| E(S2) SC-NEVPT2 / eV | 4.841 |
| E(T1) SC-NEVPT2 / eV | 4.173 |
| E(T2) SC-NEVPT2 / eV | 4.268 |
| f(S1) SC-NEVPT2 | 0.094824113 |
| f(S2) SC-NEVPT2 | 0.018488971 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GIKNAR |
| SMILES | Se =P(Se- )(N(CCNH2+ Cc1ccccc1)Cc1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C22H25N2PSe2/c26-25(27,22-14-8-3-9-15-22)24(19-21-12-6-2-7-13-21)17-16-23-18-20-10-4-1-5-11-20/h1-15,23H,16-19H2,(H,26,27) |
| Molecular Formula | C22 H25 N2 P1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GIKNAR&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* |