Published April 29, 2026
| Version v1.0
Dataset
Open
RUCJUV04
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUCJUV04. Full dataset available here: BenchmarkSet1500.csv.
Files
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(50.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.bmcl.2011.12.013 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.678 |
| E(S2) SA-CASSCF / eV | 5.926 |
| E(T1) SA-CASSCF / eV | 3.704 |
| E(T2) SA-CASSCF / eV | 3.719 |
| f(S1) SA-CASSCF | 0.407835674 |
| f(S2) SA-CASSCF | 0.404914258 |
| E(S1) SC-NEVPT2 / eV | 3.428 |
| E(S2) SC-NEVPT2 / eV | 4.229 |
| E(T1) SC-NEVPT2 / eV | 3.245 |
| E(T2) SC-NEVPT2 / eV | 3.321 |
| f(S1) SC-NEVPT2 | 0.298841637 |
| f(S2) SC-NEVPT2 | 0.288930373 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUCJUV04 |
| SMILES | CN(C(C)=O)c1cccc(c1)C1=CC=NC2=C(C=NN12)C(=O)C1=CC=CS1 |
| InChI | InChI=1S/C20H16N4O2S/c1-13(25)23(2)15-6-3-5-14(11-15)17-8-9-21-20-16(12-22-24(17)20)19(26)18-7-4-10-27-18/h3-12H,1-2H3 |
| Molecular Formula | C20 H16 N4 O2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUCJUV04&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* |