Published April 29, 2026
| Version v1.0
Dataset
Open
YEWMAO
Description
Excited state energies, ORCA output file and optimised ground state geometry of YEWMAO. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/chir.530060712 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.789 |
| E(S2) SA-CASSCF / eV | 7.908 |
| E(T1) SA-CASSCF / eV | 3.691 |
| E(T2) SA-CASSCF / eV | 4.816 |
| f(S1) SA-CASSCF | 0.000240408 |
| f(S2) SA-CASSCF | 0.000180843 |
| E(S1) SC-NEVPT2 / eV | 5.226 |
| E(S2) SC-NEVPT2 / eV | 8.342 |
| E(T1) SC-NEVPT2 / eV | 4.324 |
| E(T2) SC-NEVPT2 / eV | 4.911 |
| f(S1) SC-NEVPT2 | 0.000262334 |
| f(S2) SC-NEVPT2 | 0.000190762 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YEWMAO |
| SMILES | NH3+ CC(CP(O)(=O)O- )c1ccc(Cl)cc1 |
| InChI | InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14) |
| Molecular Formula | C9 H13 Cl1 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEWMAO&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* |