Published April 29, 2026
| Version v1.0
Dataset
Open
ROHHUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROHHUT. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2014.03.066 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.402 |
| E(S2) SA-CASSCF / eV | 3.429 |
| E(T1) SA-CASSCF / eV | 1.491 |
| E(T2) SA-CASSCF / eV | 2.337 |
| f(S1) SA-CASSCF | 0.000252821 |
| f(S2) SA-CASSCF | 0.186715272 |
| E(S1) SC-NEVPT2 / eV | 2.844 |
| E(S2) SC-NEVPT2 / eV | 2.942 |
| E(T1) SC-NEVPT2 / eV | 1.637 |
| E(T2) SC-NEVPT2 / eV | 2.863 |
| f(S1) SC-NEVPT2 | 0.000309665 |
| f(S2) SC-NEVPT2 | 0.154877803 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROHHUT |
| SMILES | Cn+ 1ccc(c(C)c1)c1cc(c(O- )c(c1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C21H29NO/c1-14-13-22(8)10-9-16(14)15-11-17(20(2,3)4)19(23)18(12-15)21(5,6)7/h9-13H,1-8H3 |
| Molecular Formula | C21 H29 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROHHUT&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* |