Published April 29, 2026
| Version v1.0
Dataset
Open
AMEPOS
Description
Excited state energies, ORCA output file and optimised ground state geometry of AMEPOS. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(3.8 MB)
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md5:5ed30ed33661c6a875df22cfd11c7006
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598 Bytes | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0567740875003032 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 8.042 |
| E(S2) SA-CASSCF / eV | 9.859 |
| E(T1) SA-CASSCF / eV | 7.643 |
| E(T2) SA-CASSCF / eV | 9.167 |
| f(S1) SA-CASSCF | 0.036509161 |
| f(S2) SA-CASSCF | 0.025313744 |
| E(S1) SC-NEVPT2 / eV | 7.258 |
| E(S2) SC-NEVPT2 / eV | 8.816 |
| E(T1) SC-NEVPT2 / eV | 6.957 |
| E(T2) SC-NEVPT2 / eV | 8.599 |
| f(S1) SC-NEVPT2 | 0.032950871 |
| f(S2) SC-NEVPT2 | 0.022634123 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | AMEPOS |
| SMILES | NH3+ CP(O)(=O)O- |
| InChI | InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5) |
| Molecular Formula | C1 H6 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AMEPOS&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* |