Published April 29, 2026
| Version v1.0
Dataset
Open
NUGCOJ
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUGCOJ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2015.04.045 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.001 |
| E(S2) SA-CASSCF / eV | 5.577 |
| E(T1) SA-CASSCF / eV | 3.111 |
| E(T2) SA-CASSCF / eV | 4.235 |
| f(S1) SA-CASSCF | 0.441051346 |
| f(S2) SA-CASSCF | 0.786934428 |
| E(S1) SC-NEVPT2 / eV | 3.849 |
| E(S2) SC-NEVPT2 / eV | 3.933 |
| E(T1) SC-NEVPT2 / eV | 2.942 |
| E(T2) SC-NEVPT2 / eV | 3.81 |
| f(S1) SC-NEVPT2 | 0.339444415 |
| f(S2) SC-NEVPT2 | 0.555012878 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUGCOJ |
| SMILES | O=CC1=CN=C(S1)c1ccc2N(c3ccccc3)c3ccccc3c2c1 |
| InChI | InChI=1S/C22H14N2OS/c25-14-17-13-23-22(26-17)15-10-11-21-19(12-15)18-8-4-5-9-20(18)24(21)16-6-2-1-3-7-16/h1-14H |
| Molecular Formula | C22 H14 N2 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUGCOJ&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* |