Published April 29, 2026
| Version v1.0
Dataset
Open
PHOGLY
Description
Excited state energies, ORCA output file and optimised ground state geometry of PHOGLY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(8.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.3891/acta.chem.scand.33b-0623 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.022 |
| E(S2) SA-CASSCF / eV | 8.779 |
| E(T1) SA-CASSCF / eV | 5.681 |
| E(T2) SA-CASSCF / eV | 6.671 |
| f(S1) SA-CASSCF | 0.001840706 |
| f(S2) SA-CASSCF | 0.013686667 |
| E(S1) SC-NEVPT2 / eV | 6.105 |
| E(S2) SC-NEVPT2 / eV | 7.403 |
| E(T1) SC-NEVPT2 / eV | 5.81 |
| E(T2) SC-NEVPT2 / eV | 6.915 |
| f(S1) SC-NEVPT2 | 0.001866247 |
| f(S2) SC-NEVPT2 | 0.011540425 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PHOGLY |
| SMILES | OC(=O)CNH2+ CP(O)(=O)O- |
| InChI | InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9) |
| Molecular Formula | C3 H8 N1 O5 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PHOGLY&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* |