Published April 29, 2026
| Version v1.0
Dataset
Open
ROHWIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROHWIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(49.8 MB)
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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 | 2.553 |
| E(S2) SA-CASSCF / eV | 3.575 |
| E(T1) SA-CASSCF / eV | 1.663 |
| E(T2) SA-CASSCF / eV | 2.472 |
| f(S1) SA-CASSCF | 2e-09 |
| f(S2) SA-CASSCF | 0.001828036 |
| E(S1) SC-NEVPT2 / eV | 3.001 |
| E(S2) SC-NEVPT2 / eV | 3.072 |
| E(T1) SC-NEVPT2 / eV | 1.747 |
| E(T2) SC-NEVPT2 / eV | 2.901 |
| f(S1) SC-NEVPT2 | 3e-09 |
| f(S2) SC-NEVPT2 | 0.001570791 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROHWIW |
| SMILES | Cn+ 1ccc(cc1)c1cc(c(O- )c(c1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C20H27NO/c1-19(2,3)16-12-15(14-8-10-21(7)11-9-14)13-17(18(16)22)20(4,5)6/h8-13H,1-7H3 |
| Molecular Formula | C20 H27 N1 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROHWIW&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* |