Published April 29, 2026
| Version v1.0
Dataset
Open
HARFUE
Description
Excited state energies, ORCA output file and optimised ground state geometry of HARFUE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(26.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C7DT00410A (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.925 |
| E(S2) SA-CASSCF / eV | 8.107 |
| E(T1) SA-CASSCF / eV | 5.098 |
| E(T2) SA-CASSCF / eV | 5.317 |
| f(S1) SA-CASSCF | 0.122102233 |
| f(S2) SA-CASSCF | 0.038169937 |
| E(S1) SC-NEVPT2 / eV | 6.574 |
| E(S2) SC-NEVPT2 / eV | 7.372 |
| E(T1) SC-NEVPT2 / eV | 5.104 |
| E(T2) SC-NEVPT2 / eV | 5.398 |
| f(S1) SC-NEVPT2 | 0.115907186 |
| f(S2) SC-NEVPT2 | 0.034709388 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HARFUE |
| SMILES | CC(C)(N1C=NH+ C=C1)C(O)(P(O)(O)=O)P(O)(=O)O- |
| InChI | InChI=1S/C7H14N2O7P2/c1-6(2,9-4-3-8-5-9)7(10,17(11,12)13)18(14,15)16/h3-5,10H,1-2H3,(H2,11,12,13)(H2,14,15,16) |
| Molecular Formula | C7 H14 N2 O7 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HARFUE&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* |