Published April 29, 2026
| Version v1.0
Dataset
Open
NEJJAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEJJAP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.05.102 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.572 |
| E(S2) SA-CASSCF / eV | 2.962 |
| E(T1) SA-CASSCF / eV | 1.639 |
| E(T2) SA-CASSCF / eV | 2.317 |
| f(S1) SA-CASSCF | 0.009662379 |
| f(S2) SA-CASSCF | 1.385850526 |
| E(S1) SC-NEVPT2 / eV | 1.782 |
| E(S2) SC-NEVPT2 / eV | 1.949 |
| E(T1) SC-NEVPT2 / eV | 1.353 |
| E(T2) SC-NEVPT2 / eV | 1.787 |
| f(S1) SC-NEVPT2 | 0.006694307 |
| f(S2) SC-NEVPT2 | 0.912108636 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEJJAP |
| SMILES | CC(C)C1=CC=C(C)C2=C(C=CC3=CC=C(S3)C(C#N)=C(C#N)C#N)C=C(C)C2=C1 |
| InChI | InChI=1S/C26H21N3S/c1-16(2)19-6-5-17(3)26-20(11-18(4)23(26)12-19)7-8-22-9-10-25(30-22)24(15-29)21(13-27)14-28/h5-12,16H,1-4H3 |
| Molecular Formula | C26 H21 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEJJAP&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* |