Published April 29, 2026
| Version v1.0
Dataset
Open
MOKMEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOKMEG. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(139.1 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C4SC01769B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.424 |
| E(S2) SA-CASSCF / eV | 4.005 |
| E(T1) SA-CASSCF / eV | 1.657 |
| E(T2) SA-CASSCF / eV | 3.036 |
| f(S1) SA-CASSCF | 2.15e-05 |
| f(S2) SA-CASSCF | 0.313335859 |
| E(S1) SC-NEVPT2 / eV | 2.942 |
| E(S2) SC-NEVPT2 / eV | 3.031 |
| E(T1) SC-NEVPT2 / eV | 1.447 |
| E(T2) SC-NEVPT2 / eV | 2.957 |
| f(S1) SC-NEVPT2 | 1.9e-05 |
| f(S2) SC-NEVPT2 | 0.230171281 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOKMEG |
| SMILES | CC(C)(C)c1ccc(cc1)C1=C2SC3=C4C(=C(c5ccc(cc5)C(C)(C)C)c5ccccc45)SC3=C2c2ccccc12 |
| InChI | InChI=1S/C40H34S2/c1-39(2,3)25-19-15-23(16-20-25)31-27-11-7-9-13-29(27)33-35(31)41-38-34-30-14-10-8-12-28(30)32(36(34)42-37(33)38)24-17-21-26(22-18-24)40(4,5)6/h7-22H,1-6H3 |
| Molecular Formula | C40 H34 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOKMEG&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* |