Published April 29, 2026
| Version v1.0
Dataset
Open
CAHXER
Description
Excited state energies, ORCA output file and optimised ground state geometry of CAHXER. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ssnmr.2014.08.002 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.042 |
| E(S2) SA-CASSCF / eV | 4.327 |
| E(T1) SA-CASSCF / eV | 3.032 |
| E(T2) SA-CASSCF / eV | 3.889 |
| f(S1) SA-CASSCF | 0.001067054 |
| f(S2) SA-CASSCF | 0.002445617 |
| E(S1) SC-NEVPT2 / eV | 3.559 |
| E(S2) SC-NEVPT2 / eV | 5.013 |
| E(T1) SC-NEVPT2 / eV | 3.551 |
| E(T2) SC-NEVPT2 / eV | 4.254 |
| f(S1) SC-NEVPT2 | 0.001248127 |
| f(S2) SC-NEVPT2 | 0.00283345 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CAHXER |
| SMILES | NH3+ C(Cc1ccc(OP(O)(=O)O- )cc1)C(O)=O |
| InChI | InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15) |
| Molecular Formula | C9 H12 N1 O6 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CAHXER&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* |