Published April 29, 2026
| Version v1.0
Dataset
Open
HIGDAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of HIGDAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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(6.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0040-4020(95)00890-K (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.238 |
| E(S2) SA-CASSCF / eV | 5.472 |
| E(T1) SA-CASSCF / eV | 5.21 |
| E(T2) SA-CASSCF / eV | 5.438 |
| f(S1) SA-CASSCF | 0.026245447 |
| f(S2) SA-CASSCF | 0.032918336 |
| E(S1) SC-NEVPT2 / eV | 5.764 |
| E(S2) SC-NEVPT2 / eV | 6.005 |
| E(T1) SC-NEVPT2 / eV | 5.727 |
| E(T2) SC-NEVPT2 / eV | 5.908 |
| f(S1) SC-NEVPT2 | 0.02888036 |
| f(S2) SC-NEVPT2 | 0.036129498 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HIGDAC |
| SMILES | NH3+ CC(F)P(O)(=O)O- |
| InChI | InChI=1S/C2H7FNO3P/c3-2(1-4)8(5,6)7/h2H,1,4H2,(H2,5,6,7) |
| Molecular Formula | C2 H7 F1 N1 O3 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HIGDAC&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* |