Published April 29, 2026
| Version v1.0
Dataset
Open
MUBCES
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUBCES. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536809026099 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.528 |
| E(S2) SA-CASSCF / eV | 5.192 |
| E(T1) SA-CASSCF / eV | 2.539 |
| E(T2) SA-CASSCF / eV | 3.733 |
| f(S1) SA-CASSCF | 0.581440511 |
| f(S2) SA-CASSCF | 1.014993764 |
| E(S1) SC-NEVPT2 / eV | 3.381 |
| E(S2) SC-NEVPT2 / eV | 3.855 |
| E(T1) SC-NEVPT2 / eV | 2.326 |
| E(T2) SC-NEVPT2 / eV | 3.527 |
| f(S1) SC-NEVPT2 | 0.434122021 |
| f(S2) SC-NEVPT2 | 0.753542451 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUBCES |
| SMILES | CCN1C(=O)C(=CC=Cc2cc(OC)ccc2OC)C(=O)N(CC)C1=S |
| InChI | InChI=1S/C19H22N2O4S/c1-5-20-17(22)15(18(23)21(6-2)19(20)26)9-7-8-13-12-14(24-3)10-11-16(13)25-4/h7-12H,5-6H2,1-4H3 |
| Molecular Formula | C19 H22 N2 O4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUBCES&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* |