Published April 29, 2026
| Version v1.0
Dataset
Open
EPIZAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of EPIZAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(100.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c1nj20034h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.65 |
| E(S2) SA-CASSCF / eV | 6.085 |
| E(T1) SA-CASSCF / eV | 3.111 |
| E(T2) SA-CASSCF / eV | 4.503 |
| f(S1) SA-CASSCF | 0.005368184 |
| f(S2) SA-CASSCF | 0.168376087 |
| E(S1) SC-NEVPT2 / eV | 4.321 |
| E(S2) SC-NEVPT2 / eV | 4.615 |
| E(T1) SC-NEVPT2 / eV | 3.236 |
| E(T2) SC-NEVPT2 / eV | 4.423 |
| f(S1) SC-NEVPT2 | 0.005327188 |
| f(S2) SC-NEVPT2 | 0.119573314 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | EPIZAF |
| SMILES | C1CSC2=C(S1)SC(S2)=C1SC2=C(COc3ccc4ccccc4c3c3c(OC2)ccc2ccccc32)S1 |
| InChI | InChI=1S/C30H20O2S6/c1-3-7-19-17(5-1)9-11-21-25(19)26-20-8-4-2-6-18(20)10-12-22(26)32-16-24-23(15-31-21)35-29(36-24)30-37-27-28(38-30)34-14-13-33-27/h1-12H,13-16H2 |
| Molecular Formula | C30 H20 O2 S6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EPIZAF&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* |