Published April 29, 2026
| Version v1.0
Dataset
Open
NESMEG
Description
Excited state energies, ORCA output file and optimised ground state geometry of NESMEG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.orglett.7b03573 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.248 |
| E(S2) SA-CASSCF / eV | 5.766 |
| E(T1) SA-CASSCF / eV | 3.059 |
| E(T2) SA-CASSCF / eV | 3.669 |
| f(S1) SA-CASSCF | 5.91e-07 |
| f(S2) SA-CASSCF | 2.61e-06 |
| E(S1) SC-NEVPT2 / eV | 3.538 |
| E(S2) SC-NEVPT2 / eV | 4.205 |
| E(T1) SC-NEVPT2 / eV | 3.345 |
| E(T2) SC-NEVPT2 / eV | 4.055 |
| f(S1) SC-NEVPT2 | 6.44e-07 |
| f(S2) SC-NEVPT2 | 1.9e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NESMEG |
| SMILES | CCOC(=O)C(=N+ =N- )C(=O)Nc1cc(OC)c(OC)c(OC)c1 |
| InChI | InChI=1S/C14H17N3O6/c1-5-23-14(19)11(17-15)13(18)16-8-6-9(20-2)12(22-4)10(7-8)21-3/h6-7H,5H2,1-4H3,(H,16,18) |
| Molecular Formula | C14 H17 N3 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NESMEG&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* |