Published April 29, 2026
| Version v1.0
Dataset
Open
AHIXAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of AHIXAS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/aelm.201500098 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.349 |
| E(S2) SA-CASSCF / eV | 4.727 |
| E(T1) SA-CASSCF / eV | 2.415 |
| E(T2) SA-CASSCF / eV | 3.507 |
| f(S1) SA-CASSCF | 2.496055873 |
| f(S2) SA-CASSCF | 0.013749094 |
| E(S1) SC-NEVPT2 / eV | 2.87 |
| E(S2) SC-NEVPT2 / eV | 4.198 |
| E(T1) SC-NEVPT2 / eV | 2.346 |
| E(T2) SC-NEVPT2 / eV | 3.217 |
| f(S1) SC-NEVPT2 | 1.647441931 |
| f(S2) SC-NEVPT2 | 0.012211814 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AHIXAS |
| SMILES | Fc1c(F)c(F)c(c(F)c1F)C1=CC=C(S1)C1=CC2=C(S1)C1=C(S2)C=C(S1)C1=CC=C(S1)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C28H6F10S5/c29-17-15(18(30)22(34)25(37)21(17)33)9-3-1-7(39-9)11-5-13-27(42-11)28-14(41-13)6-12(43-28)8-2-4-10(40-8)16-19(31)23(35)26(38)24(36)20(16)32/h1-6H |
| Molecular Formula | C28 H6 F10 S5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AHIXAS&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* |