Published April 29, 2026
| Version v1.0
Dataset
Open
MOMPAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of MOMPAH. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jp412279m (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.031 |
| E(S2) SA-CASSCF / eV | 5.637 |
| E(T1) SA-CASSCF / eV | 2.585 |
| E(T2) SA-CASSCF / eV | 4.2 |
| f(S1) SA-CASSCF | 2.028736656 |
| f(S2) SA-CASSCF | 0.031772707 |
| E(S1) SC-NEVPT2 / eV | 3.057 |
| E(S2) SC-NEVPT2 / eV | 4.407 |
| E(T1) SC-NEVPT2 / eV | 2.207 |
| E(T2) SC-NEVPT2 / eV | 3.562 |
| f(S1) SC-NEVPT2 | 1.232805172 |
| f(S2) SC-NEVPT2 | 0.024838234 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MOMPAH |
| SMILES | CCOC(=O)C(C#N)=C1CC(C)(C)CC(=C1)C=Cc1ccc(cc1)N1C=CC=N1 |
| InChI | InChI=1S/C24H25N3O2/c1-4-29-23(28)22(17-25)20-14-19(15-24(2,3)16-20)7-6-18-8-10-21(11-9-18)27-13-5-12-26-27/h5-14H,4,15-16H2,1-3H3 |
| Molecular Formula | C24 H25 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MOMPAH&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* |