Published April 29, 2026
| Version v1.0
Dataset
Open
DOZLAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of DOZLAF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(10.9 MB)
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md5:967626e83270cc814500ce54d9fbfc4c
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/BF01142780 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.664 |
| E(S2) SA-CASSCF / eV | 7.096 |
| E(T1) SA-CASSCF / eV | 6.623 |
| E(T2) SA-CASSCF / eV | 6.978 |
| f(S1) SA-CASSCF | 0.015509289 |
| f(S2) SA-CASSCF | 0.087531349 |
| E(S1) SC-NEVPT2 / eV | 7.802 |
| E(S2) SC-NEVPT2 / eV | 7.906 |
| E(T1) SC-NEVPT2 / eV | 7.71 |
| E(T2) SC-NEVPT2 / eV | 7.875 |
| f(S1) SC-NEVPT2 | 0.018398687 |
| f(S2) SC-NEVPT2 | 0.096244646 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DOZLAF |
| SMILES | OP(O)(=O)CNH2+ CP(O)(=O)O- |
| InChI | InChI=1S/C2H9NO6P2/c4-10(5,6)1-3-2-11(7,8)9/h3H,1-2H2,(H2,4,5,6)(H2,7,8,9) |
| Molecular Formula | C2 H9 N1 O6 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DOZLAF&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* |