Published April 29, 2026
| Version v1.0
Dataset
Open
MOKMAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOKMAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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(121.8 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 | 3.748 |
| E(S2) SA-CASSCF / eV | 4.291 |
| E(T1) SA-CASSCF / eV | 1.848 |
| E(T2) SA-CASSCF / eV | 3.256 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.235129055 |
| E(S1) SC-NEVPT2 / eV | 3.277 |
| E(S2) SC-NEVPT2 / eV | 3.337 |
| E(T1) SC-NEVPT2 / eV | 1.648 |
| E(T2) SC-NEVPT2 / eV | 3.2 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.179547145 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOKMAC |
| SMILES | Cc1cc(C)c(c(C)c1)C1=C2SC3=C4C(=C(c5ccccc45)c4c(C)cc(C)cc4C)SC3=C2c2ccccc12 |
| InChI | InChI=1S/C38H30S2/c1-19-15-21(3)29(22(4)16-19)31-25-11-7-9-13-27(25)33-35(31)39-38-34-28-14-10-8-12-26(28)32(36(34)40-37(33)38)30-23(5)17-20(2)18-24(30)6/h7-18H,1-6H3 |
| Molecular Formula | C38 H30 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOKMAC&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* |