Published April 29, 2026
| Version v1.0
Dataset
Open
UMEMAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of UMEMAC. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(200.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6ceb9296aa08d8eca030b915c55add92
|
200.4 MB | Download |
|
md5:52d9a65dd10ccc42b4e727fb2e3c8e2d
|
4.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C6RA07389A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.746 |
| E(S2) SA-CASSCF / eV | 5.95 |
| E(T1) SA-CASSCF / eV | 3.15 |
| E(T2) SA-CASSCF / eV | 3.308 |
| f(S1) SA-CASSCF | 0.042148446 |
| f(S2) SA-CASSCF | 0.041612619 |
| E(S1) SC-NEVPT2 / eV | 5.497 |
| E(S2) SC-NEVPT2 / eV | 5.77 |
| E(T1) SC-NEVPT2 / eV | 3.299 |
| E(T2) SC-NEVPT2 / eV | 3.524 |
| f(S1) SC-NEVPT2 | 0.04031864 |
| f(S2) SC-NEVPT2 | 0.040355053 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UMEMAC |
| SMILES | CCCCCCCCCCCC(=NN=C(CCCCCCCCCCC)C1=C2OCCOC2=CS1)C1=C2OCCOC2=CS1 |
| InChI | InChI=1S/C36H56N2O4S2/c1-3-5-7-9-11-13-15-17-19-21-29(35-33-31(27-43-35)39-23-25-41-33)37-38-30(22-20-18-16-14-12-10-8-6-4-2)36-34-32(28-44-36)40-24-26-42-34/h27-28H,3-26H2,1-2H3 |
| Molecular Formula | C36 H56 N2 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UMEMAC&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* |