Published April 29, 2026
| Version v1.0
Dataset
Open
NEJCAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEJCAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2012.05.123 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.258 |
| E(S2) SA-CASSCF / eV | 4.649 |
| E(T1) SA-CASSCF / eV | 2.918 |
| E(T2) SA-CASSCF / eV | 3.119 |
| f(S1) SA-CASSCF | 3.61e-05 |
| f(S2) SA-CASSCF | 1.757288232 |
| E(S1) SC-NEVPT2 / eV | 2.829 |
| E(S2) SC-NEVPT2 / eV | 3.331 |
| E(T1) SC-NEVPT2 / eV | 2.395 |
| E(T2) SC-NEVPT2 / eV | 3.231 |
| f(S1) SC-NEVPT2 | 3.69e-05 |
| f(S2) SC-NEVPT2 | 1.069273622 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEJCAI |
| SMILES | CCN1C(=O)C(=CC2=CN=C(S2)N2CCCCC2)C(=O)N(CC)C1=S |
| InChI | InChI=1S/C17H22N4O2S2/c1-3-20-14(22)13(15(23)21(4-2)17(20)24)10-12-11-18-16(25-12)19-8-6-5-7-9-19/h10-11H,3-9H2,1-2H3 |
| Molecular Formula | C17 H22 N4 O2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEJCAI&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* |