Published April 29, 2026
| Version v1.0
Dataset
Open
TURWIO
Description
Excited state energies, ORCA output file and optimised ground state geometry of TURWIO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(84.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:4b1c380bf8ddbd68dfa019e54b065496
|
84.7 MB | Download |
|
md5:57a3e5bfdd7d84e033438f808bb1bdfb
|
2.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp407858s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.816 |
| E(S2) SA-CASSCF / eV | 5.933 |
| E(T1) SA-CASSCF / eV | 3.186 |
| E(T2) SA-CASSCF / eV | 3.765 |
| f(S1) SA-CASSCF | 0.040612826 |
| f(S2) SA-CASSCF | 0.136208888 |
| E(S1) SC-NEVPT2 / eV | 2.417 |
| E(S2) SC-NEVPT2 / eV | 5.116 |
| E(T1) SC-NEVPT2 / eV | 3.108 |
| E(T2) SC-NEVPT2 / eV | 3.199 |
| f(S1) SC-NEVPT2 | 0.020386154 |
| f(S2) SC-NEVPT2 | 0.117448921 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TURWIO |
| SMILES | CC1=C(C)SC(S1)=C1SC(=C(S1)C1=C(C2=C(C)SC(=N2)c2ccccc2)C(F)(F)C(F)(F)C1(F)F)C |
| InChI | InChI=1S/C24H17F6NS5/c1-10-11(2)34-20(33-10)21-35-13(4)18(36-21)16-15(22(25,26)24(29,30)23(16,27)28)17-12(3)32-19(31-17)14-8-6-5-7-9-14/h5-9H,1-4H3 |
| Molecular Formula | C24 H17 F6 N1 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TURWIO&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* |