Published April 29, 2026
| Version v1.0
Dataset
Open
EQAGEJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of EQAGEJ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2009.09.024 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.712 |
| E(S2) SA-CASSCF / eV | 5.25 |
| E(T1) SA-CASSCF / eV | 4.447 |
| E(T2) SA-CASSCF / eV | 4.481 |
| f(S1) SA-CASSCF | 0.002587561 |
| f(S2) SA-CASSCF | 0.135887039 |
| E(S1) SC-NEVPT2 / eV | 4.795 |
| E(S2) SC-NEVPT2 / eV | 5.175 |
| E(T1) SC-NEVPT2 / eV | 4.591 |
| E(T2) SC-NEVPT2 / eV | 4.598 |
| f(S1) SC-NEVPT2 | 0.002633101 |
| f(S2) SC-NEVPT2 | 0.133936926 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EQAGEJ |
| SMILES | CC(NP(=S)(S- )n+ 1ccccc1)C12CC3CC(CC(C3)C1)C2 |
| InChI | InChI=1S/C17H25N2PS2/c1-13(18-20(21,22)19-5-3-2-4-6-19)17-10-14-7-15(11-17)9-16(8-14)12-17/h2-6,13-16H,7-12H2,1H3,(H-,18,21,22) |
| Molecular Formula | C17 H25 N2 P1 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EQAGEJ&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* |