Published April 29, 2026
| Version v1.0
Dataset
Open
MEJMAQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEJMAQ. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b603632e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.712 |
| E(S2) SA-CASSCF / eV | 7.385 |
| E(T1) SA-CASSCF / eV | 3.684 |
| E(T2) SA-CASSCF / eV | 3.701 |
| f(S1) SA-CASSCF | 0.000628513 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 2.827 |
| E(S2) SC-NEVPT2 / eV | 7.671 |
| E(T1) SC-NEVPT2 / eV | 2.686 |
| E(T2) SC-NEVPT2 / eV | 3.769 |
| f(S1) SC-NEVPT2 | 0.000377087 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEJMAQ |
| SMILES | CCCCSC1=C(SCCCC)SC(S1)=C1Sc2cc3SC(Sc3cc2S1)=C1SC(=C(SCCCC)S1)SCCCC |
| InChI | InChI=1S/C30H38S12/c1-5-9-13-31-23-24(32-14-10-6-2)40-29(39-23)27-35-19-17-21-22(18-20(19)36-27)38-28(37-21)30-41-25(33-15-11-7-3)26(42-30)34-16-12-8-4/h17-18H,5-16H2,1-4H3 |
| Molecular Formula | C30 H38 S12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEJMAQ&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* |