Published April 29, 2026
| Version v1.0
Dataset
Open
RERWAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of RERWAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2018.02.063 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.38 |
| E(S2) SA-CASSCF / eV | 4.933 |
| E(T1) SA-CASSCF / eV | 2.945 |
| E(T2) SA-CASSCF / eV | 4.241 |
| f(S1) SA-CASSCF | 0.865307645 |
| f(S2) SA-CASSCF | 0.497907486 |
| E(S1) SC-NEVPT2 / eV | 3.465 |
| E(S2) SC-NEVPT2 / eV | 4.109 |
| E(T1) SC-NEVPT2 / eV | 2.792 |
| E(T2) SC-NEVPT2 / eV | 3.876 |
| f(S1) SC-NEVPT2 | 0.68459363 |
| f(S2) SC-NEVPT2 | 0.414745219 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RERWAP |
| SMILES | O=N(=O)c1ccc(cc1)C=Nc1ccccc1NS(=O)(=O)c1ccccc1 |
| InChI | InChI=1S/C19H15N3O4S/c23-22(24)16-12-10-15(11-13-16)14-20-18-8-4-5-9-19(18)21-27(25,26)17-6-2-1-3-7-17/h1-14,21H |
| Molecular Formula | C19 H15 N3 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RERWAP&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* |