Published April 29, 2026
| Version v1.0
Dataset
Open
NENCUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of NENCUG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s11224-011-9850-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.145 |
| E(S2) SA-CASSCF / eV | 3.582 |
| E(T1) SA-CASSCF / eV | 3.087 |
| E(T2) SA-CASSCF / eV | 3.56 |
| f(S1) SA-CASSCF | 2.61e-05 |
| f(S2) SA-CASSCF | 0.000551916 |
| E(S1) SC-NEVPT2 / eV | 2.988 |
| E(S2) SC-NEVPT2 / eV | 3.301 |
| E(T1) SC-NEVPT2 / eV | 2.969 |
| E(T2) SC-NEVPT2 / eV | 3.288 |
| f(S1) SC-NEVPT2 | 2.48e-05 |
| f(S2) SC-NEVPT2 | 0.000508589 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NENCUG |
| SMILES | CC(C)(C)Sc1c(SC(C)(C)C)c(SC(C)(C)C)c(C#N)c(C#N)c1SC(C)(C)C |
| InChI | InChI=1S/C24H36N2S4/c1-21(2,3)27-17-15(13-25)16(14-26)18(28-22(4,5)6)20(30-24(10,11)12)19(17)29-23(7,8)9/h1-12H3 |
| Molecular Formula | C24 H36 N2 S4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NENCUG&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* |