Published April 29, 2026
| Version v1.0
Dataset
Open
FARZOP
Description
Excited state energies, ORCA output file and optimised ground state geometry of FARZOP. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.poly.2011.10.009 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.682 |
| E(S2) SA-CASSCF / eV | 4.94 |
| E(T1) SA-CASSCF / eV | 2.949 |
| E(T2) SA-CASSCF / eV | 4.026 |
| f(S1) SA-CASSCF | 1.154686057 |
| f(S2) SA-CASSCF | 0.13690804 |
| E(S1) SC-NEVPT2 / eV | 3.768 |
| E(S2) SC-NEVPT2 / eV | 4.254 |
| E(T1) SC-NEVPT2 / eV | 2.831 |
| E(T2) SC-NEVPT2 / eV | 3.888 |
| f(S1) SC-NEVPT2 | 0.929271818 |
| f(S2) SC-NEVPT2 | 0.117918921 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FARZOP |
| SMILES | COC(=O)c1ccc(NN=Nc2ccc(C(=O)OC)c(OC)c2)cc1OC |
| InChI | InChI=1S/C18H19N3O6/c1-24-15-9-11(5-7-13(15)17(22)26-3)19-21-20-12-6-8-14(18(23)27-4)16(10-12)25-2/h5-10H,1-4H3,(H,19,20) |
| Molecular Formula | C18 H19 N3 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FARZOP&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* |