Published April 29, 2026
| Version v1.0
Dataset
Open
NUGCUP
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUGCUP. 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 | 4.335 |
| E(S2) SA-CASSCF / eV | 4.55 |
| E(T1) SA-CASSCF / eV | 2.301 |
| E(T2) SA-CASSCF / eV | 3.245 |
| f(S1) SA-CASSCF | 2.668790997 |
| f(S2) SA-CASSCF | 1.28e-05 |
| E(S1) SC-NEVPT2 / eV | 2.615 |
| E(S2) SC-NEVPT2 / eV | 3.858 |
| E(T1) SC-NEVPT2 / eV | 2.092 |
| E(T2) SC-NEVPT2 / eV | 2.907 |
| f(S1) SC-NEVPT2 | 1.609746604 |
| f(S2) SC-NEVPT2 | 1.08e-05 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUGCUP |
| SMILES | S1C(=CC=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)C=CC1=CC=C(S1)c1ccc(cc1)N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C46H34N2S2/c1-5-13-37(14-6-1)47(38-15-7-2-8-16-38)41-25-21-35(22-26-41)45-33-31-43(49-45)29-30-44-32-34-46(50-44)36-23-27-42(28-24-36)48(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-34H |
| Molecular Formula | C46 H34 N2 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUGCUP&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* |