Published April 29, 2026
| Version v1.0
Dataset
Open
TEBJOZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TEBJOZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(15.3 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/cc9960001503 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.819 |
| E(S2) SA-CASSCF / eV | 7.852 |
| E(T1) SA-CASSCF / eV | 3.726 |
| E(T2) SA-CASSCF / eV | 4.829 |
| f(S1) SA-CASSCF | 0.00055395 |
| f(S2) SA-CASSCF | 0.009203126 |
| E(S1) SC-NEVPT2 / eV | 5.267 |
| E(S2) SC-NEVPT2 / eV | 7.6 |
| E(T1) SC-NEVPT2 / eV | 4.359 |
| E(T2) SC-NEVPT2 / eV | 4.943 |
| f(S1) SC-NEVPT2 | 0.000605444 |
| f(S2) SC-NEVPT2 | 0.008907379 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TEBJOZ |
| SMILES | NH3+ C(CP(O)(=O)O- )c1ccccc1 |
| InChI | InChI=1S/C8H12NO3P/c9-8(6-13(10,11)12)7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H2,10,11,12) |
| Molecular Formula | C8 H12 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TEBJOZ&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* |