Published April 29, 2026
| Version v1.0
Dataset
Open
AFAFAP
Description
Excited state energies, ORCA output file and optimised ground state geometry of AFAFAP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccp87z4 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.209 |
| E(S2) SA-CASSCF / eV | 7.751 |
| E(T1) SA-CASSCF / eV | 5.857 |
| E(T2) SA-CASSCF / eV | 6.576 |
| f(S1) SA-CASSCF | 0.000792179 |
| f(S2) SA-CASSCF | 0.048484072 |
| E(S1) SC-NEVPT2 / eV | 5.915 |
| E(S2) SC-NEVPT2 / eV | 7.453 |
| E(T1) SC-NEVPT2 / eV | 5.611 |
| E(T2) SC-NEVPT2 / eV | 6.788 |
| f(S1) SC-NEVPT2 | 0.000754641 |
| f(S2) SC-NEVPT2 | 0.046620013 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AFAFAP |
| SMILES | NH3+ C1CCC2CCC(N2C1=O)C(=O)O- |
| InChI | InChI=1S/C9H14N2O3/c10-6-3-1-5-2-4-7(9(13)14)11(5)8(6)12/h5-7H,1-4,10H2,(H,13,14) |
| Molecular Formula | C9 H14 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AFAFAP&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* |