Published April 29, 2026
| Version v1.0
Dataset
Open
AEPHOS03
Description
Excited state energies, ORCA output file and optimised ground state geometry of AEPHOS03. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(6.5 MB)
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md5:a84b349ba19060dea1879baf52aa0cdd
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2012.08.033 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.931 |
| E(S2) SA-CASSCF / eV | 6.648 |
| E(T1) SA-CASSCF / eV | 5.913 |
| E(T2) SA-CASSCF / eV | 6.613 |
| f(S1) SA-CASSCF | 0.00444704 |
| f(S2) SA-CASSCF | 0.015723922 |
| E(S1) SC-NEVPT2 / eV | 6.755 |
| E(S2) SC-NEVPT2 / eV | 7.171 |
| E(T1) SC-NEVPT2 / eV | 6.731 |
| E(T2) SC-NEVPT2 / eV | 7.139 |
| f(S1) SC-NEVPT2 | 0.005064899 |
| f(S2) SC-NEVPT2 | 0.01696034 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AEPHOS03 |
| SMILES | NH3+ CCOP(O)(=O)O- |
| InChI | InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) |
| Molecular Formula | C2 H8 N1 O4 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AEPHOS03&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* |