Published April 29, 2026
| Version v1.0
Dataset
Open
MESMOM
Description
Excited state energies, ORCA output file and optimised ground state geometry of MESMOM. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(11.5 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b109095j (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.547 |
| E(S2) SA-CASSCF / eV | 5.142 |
| E(T1) SA-CASSCF / eV | 2.439 |
| E(T2) SA-CASSCF / eV | 4.672 |
| f(S1) SA-CASSCF | 1.041188941 |
| f(S2) SA-CASSCF | 0.019598508 |
| E(S1) SC-NEVPT2 / eV | 3.836 |
| E(S2) SC-NEVPT2 / eV | 4.329 |
| E(T1) SC-NEVPT2 / eV | 2.338 |
| E(T2) SC-NEVPT2 / eV | 4.134 |
| f(S1) SC-NEVPT2 | 0.87824895 |
| f(S2) SC-NEVPT2 | 0.016499699 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MESMOM |
| SMILES | O=C1OC(=Cc2ccccc2)N=C1 |
| InChI | InChI=1S/C10H7NO2/c12-10-7-11-9(13-10)6-8-4-2-1-3-5-8/h1-7H |
| Molecular Formula | C10 H7 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MESMOM&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* |