Published April 29, 2026
| Version v1.0
Dataset
Open
QEVQEQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of QEVQEQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ol5017756 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.673 |
| E(S2) SA-CASSCF / eV | 4.021 |
| E(T1) SA-CASSCF / eV | 1.48 |
| E(T2) SA-CASSCF / eV | 3.656 |
| f(S1) SA-CASSCF | 0.070196303 |
| f(S2) SA-CASSCF | 0.807070773 |
| E(S1) SC-NEVPT2 / eV | 2.442 |
| E(S2) SC-NEVPT2 / eV | 2.984 |
| E(T1) SC-NEVPT2 / eV | 1.338 |
| E(T2) SC-NEVPT2 / eV | 2.884 |
| f(S1) SC-NEVPT2 | 0.057023813 |
| f(S2) SC-NEVPT2 | 0.490100637 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QEVQEQ |
| SMILES | CC(C)(C)c1ccc2SC3=CC4=C(c5ccccc5)c5cc(ccc5SC4=CC3=C(c3ccccc3)c2c1)C(C)(C)C |
| InChI | InChI=1S/C40H36S2/c1-39(2,3)27-17-19-33-29(21-27)37(25-13-9-7-10-14-25)31-23-36-32(24-35(31)41-33)38(26-15-11-8-12-16-26)30-22-28(40(4,5)6)18-20-34(30)42-36/h7-24H,1-6H3 |
| Molecular Formula | C40 H36 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QEVQEQ&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* |