Published April 29, 2026
| Version v1.0
Dataset
Open
NUVCUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUVCUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C5CC07212C (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.612 |
| E(S2) SA-CASSCF / eV | 4.614 |
| E(T1) SA-CASSCF / eV | 3.475 |
| E(T2) SA-CASSCF / eV | 3.863 |
| f(S1) SA-CASSCF | 0.006038898 |
| f(S2) SA-CASSCF | 0.02228054 |
| E(S1) SC-NEVPT2 / eV | 3.799 |
| E(S2) SC-NEVPT2 / eV | 3.831 |
| E(T1) SC-NEVPT2 / eV | 3.199 |
| E(T2) SC-NEVPT2 / eV | 3.437 |
| f(S1) SC-NEVPT2 | 0.005016826 |
| f(S2) SC-NEVPT2 | 0.018346677 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUVCUE |
| SMILES | CN1CC(=C)SC1=NN=C1c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C18H15N3S/c1-12-11-21(2)18(22-12)20-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3 |
| Molecular Formula | C18 H15 N3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUVCUE&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* |