Published April 29, 2026
| Version v1.0
Dataset
Open
AMEPAC01
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMEPAC01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(5.5 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.655 |
| E(S2) SA-CASSCF / eV | 4.188 |
| E(T1) SA-CASSCF / eV | 3.648 |
| E(T2) SA-CASSCF / eV | 4.174 |
| f(S1) SA-CASSCF | 0.0038273 |
| f(S2) SA-CASSCF | 0.014734384 |
| E(S1) SC-NEVPT2 / eV | 5.186 |
| E(S2) SC-NEVPT2 / eV | 5.535 |
| E(T1) SC-NEVPT2 / eV | 5.179 |
| E(T2) SC-NEVPT2 / eV | 5.526 |
| f(S1) SC-NEVPT2 | 0.005429873 |
| f(S2) SC-NEVPT2 | 0.019471964 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMEPAC01 |
| SMILES | NH3+ CCP(O)(=O)O- |
| InChI | InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) |
| Molecular Formula | C2 H8 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMEPAC01&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* |