Published April 29, 2026
| Version v1.0
Dataset
Open
TEGXOT
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEGXOT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(56.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:45f7818bc009f1829cb43716cf31872d
|
56.8 MB | Download |
|
md5:4200ea2b1053566f319164bbb761421b
|
2.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om050003q (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.422 |
| E(S2) SA-CASSCF / eV | 5.738 |
| E(T1) SA-CASSCF / eV | 4.192 |
| E(T2) SA-CASSCF / eV | 4.486 |
| f(S1) SA-CASSCF | 0.08594642 |
| f(S2) SA-CASSCF | 0.619068078 |
| E(S1) SC-NEVPT2 / eV | 4.39 |
| E(S2) SC-NEVPT2 / eV | 4.751 |
| E(T1) SC-NEVPT2 / eV | 3.978 |
| E(T2) SC-NEVPT2 / eV | 3.989 |
| f(S1) SC-NEVPT2 | 0.069584947 |
| f(S2) SC-NEVPT2 | 0.512600724 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEGXOT |
| SMILES | Cc1cc(C)c(B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(C)c1 |
| InChI | InChI=1S/C21H11BF10/c1-6-4-7(2)9(8(3)5-6)22(10-12(23)16(27)20(31)17(28)13(10)24)11-14(25)18(29)21(32)19(30)15(11)26/h4-5H,1-3H3 |
| Molecular Formula | C21 H11 B1 F10 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEGXOT&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* |