Published April 29, 2026
| Version v1.0
Dataset
Open
ROHYAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROHYAO. Full dataset available here: BenchmarkSet1500.csv.
Files
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(27.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/cber.19971300717 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.753 |
| E(S2) SA-CASSCF / eV | 4.957 |
| E(T1) SA-CASSCF / eV | 2.642 |
| E(T2) SA-CASSCF / eV | 2.788 |
| f(S1) SA-CASSCF | 0.000283663 |
| f(S2) SA-CASSCF | 0.347971308 |
| E(S1) SC-NEVPT2 / eV | 2.903 |
| E(S2) SC-NEVPT2 / eV | 4.172 |
| E(T1) SC-NEVPT2 / eV | 2.791 |
| E(T2) SC-NEVPT2 / eV | 2.968 |
| f(S1) SC-NEVPT2 | 0.000299117 |
| f(S2) SC-NEVPT2 | 0.292876601 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROHYAO |
| SMILES | CC(C)N(C(C)C)C(=Se )C(C)=C(F)C(F)(F)F |
| InChI | InChI=1S/C11H17F4NSe/c1-6(2)16(7(3)4)10(17)8(5)9(12)11(13,14)15/h6-7H,1-5H3 |
| Molecular Formula | C11 H17 F4 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROHYAO&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* |