Published April 29, 2026
| Version v1.0
Dataset
Open
ROHYIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROHYIW. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(17.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a63b71a38ae9bae0c9aad38fa3a93e9a
|
17.1 MB | Download |
|
md5:e6a2b3ef7403ba442928e6e8084cd7e7
|
1.3 kB | Download |
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 | 2.871 |
| E(S2) SA-CASSCF / eV | 4.862 |
| E(T1) SA-CASSCF / eV | 2.764 |
| E(T2) SA-CASSCF / eV | 2.866 |
| f(S1) SA-CASSCF | 1.77e-06 |
| f(S2) SA-CASSCF | 0.33129264 |
| E(S1) SC-NEVPT2 / eV | 2.669 |
| E(S2) SC-NEVPT2 / eV | 4.195 |
| E(T1) SC-NEVPT2 / eV | 2.561 |
| E(T2) SC-NEVPT2 / eV | 2.638 |
| f(S1) SC-NEVPT2 | 1.64e-06 |
| f(S2) SC-NEVPT2 | 0.285887997 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROHYIW |
| SMILES | CC(C)N(C(C)C)C(=Se )C(F)(F)F |
| InChI | InChI=1S/C8H14F3NSe/c1-5(2)12(6(3)4)7(13)8(9,10)11/h5-6H,1-4H3 |
| Molecular Formula | C8 H14 F3 N1 Se1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROHYIW&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* |