Published April 29, 2026
| Version v1.0
Dataset
Open
MEKXEI
Description
Excited state energies, ORCA output file and optimised ground state geometry of MEKXEI. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(38.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:55a4b1ab2d857ace54a8745c1584e509
|
38.1 MB | Download |
|
md5:4f1e5927e6027f145095b0d360717b45
|
1.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7RA12104K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.898 |
| E(S2) SA-CASSCF / eV | 5.327 |
| E(T1) SA-CASSCF / eV | 3.148 |
| E(T2) SA-CASSCF / eV | 3.757 |
| f(S1) SA-CASSCF | 4.06e-06 |
| f(S2) SA-CASSCF | 1.110603256 |
| E(S1) SC-NEVPT2 / eV | 3.896 |
| E(S2) SC-NEVPT2 / eV | 3.938 |
| E(T1) SC-NEVPT2 / eV | 2.943 |
| E(T2) SC-NEVPT2 / eV | 3.868 |
| f(S1) SC-NEVPT2 | 4.11e-06 |
| f(S2) SC-NEVPT2 | 0.812375204 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MEKXEI |
| SMILES | CCNC(=S)NN=C(C)C1=Cc2ccc(OC)cc2OC1=O |
| InChI | InChI=1S/C15H17N3O3S/c1-4-16-15(22)18-17-9(2)12-7-10-5-6-11(20-3)8-13(10)21-14(12)19/h5-8H,4H2,1-3H3,(H2,16,18,22) |
| Molecular Formula | C15 H17 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MEKXEI&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* |