Published April 29, 2026
| Version v1.0
Dataset
Open
EVAQAT
Description
Excited state energies, ORCA output file and optimised ground state geometry of EVAQAT. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0379-6779(02)00324-7 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.194 |
| E(S2) SA-CASSCF / eV | 5.342 |
| E(T1) SA-CASSCF / eV | 3.644 |
| E(T2) SA-CASSCF / eV | 3.79 |
| f(S1) SA-CASSCF | 0.073025534 |
| f(S2) SA-CASSCF | 0.000468758 |
| E(S1) SC-NEVPT2 / eV | 2.543 |
| E(S2) SC-NEVPT2 / eV | 3.78 |
| E(T1) SC-NEVPT2 / eV | 2.644 |
| E(T2) SC-NEVPT2 / eV | 3.298 |
| f(S1) SC-NEVPT2 | 0.044288243 |
| f(S2) SC-NEVPT2 | 0.000331738 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EVAQAT |
| SMILES | Fc1cc(F)c(F)c(CSC2=C(SCc3c(F)c(F)cc(F)c3F)SC(S2)=C2SC(=C(SCc3c(F)c(F)cc(F)c3F)S2)SCc2c(F)c(F)cc(F)c2F)c1F |
| InChI | InChI=1S/C34H12F16S8/c35-13-1-14(36)22(44)9(21(13)43)5-51-29-30(52-6-10-23(45)15(37)2-16(38)24(10)46)56-33(55-29)34-57-31(53-7-11-25(47)17(39)3-18(40)26(11)48)32(58-34)54-8-12-27(49)19(41)4-20(42)28(12)50/h1-4H,5-8H2 |
| Molecular Formula | C34 H12 F16 S8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EVAQAT&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* |