Published April 29, 2026
| Version v1.0
Dataset
Open
SUNRAV
Description
Excited state energies, ORCA output file and optimised ground state geometry of SUNRAV. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2009.04.004 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.276 |
| E(S2) SA-CASSCF / eV | 5.063 |
| E(T1) SA-CASSCF / eV | 2.143 |
| E(T2) SA-CASSCF / eV | 2.376 |
| f(S1) SA-CASSCF | 0.000143251 |
| f(S2) SA-CASSCF | 0.423223884 |
| E(S1) SC-NEVPT2 / eV | 2.46 |
| E(S2) SC-NEVPT2 / eV | 3.742 |
| E(T1) SC-NEVPT2 / eV | 2.344 |
| E(T2) SC-NEVPT2 / eV | 2.625 |
| f(S1) SC-NEVPT2 | 0.000154837 |
| f(S2) SC-NEVPT2 | 0.312818779 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | SUNRAV |
| SMILES | Cc1ccc(cc1)N1C(=O)CCSe C1=Se |
| InChI | InChI=1S/C11H11NOSe2/c1-8-2-4-9(5-3-8)12-10(13)6-7-15-11(12)14/h2-5H,6-7H2,1H3 |
| Molecular Formula | C11 H11 N1 O1 Se2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUNRAV&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* |