Published April 29, 2026
| Version v1.0
Dataset
Open
NEFPAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEFPAR. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2012.05.157 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.027 |
| E(S2) SA-CASSCF / eV | 6.607 |
| E(T1) SA-CASSCF / eV | 4.254 |
| E(T2) SA-CASSCF / eV | 5.425 |
| f(S1) SA-CASSCF | 0.131749987 |
| f(S2) SA-CASSCF | 0.00413706 |
| E(S1) SC-NEVPT2 / eV | 5.522 |
| E(S2) SC-NEVPT2 / eV | 5.989 |
| E(T1) SC-NEVPT2 / eV | 4.287 |
| E(T2) SC-NEVPT2 / eV | 5.192 |
| f(S1) SC-NEVPT2 | 0.120717516 |
| f(S2) SC-NEVPT2 | 0.003750395 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEFPAR |
| SMILES | CCCC1=NN2C(=N+ 1N)SC=C2P(O)(=O)O- |
| InChI | InChI=1S/C7H11N4O3PS/c1-2-3-5-9-11-6(15(12,13)14)4-16-7(11)10(5)8/h4H,2-3,8H2,1H3,(H-,12,13,14) |
| Molecular Formula | C7 H11 N4 O3 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEFPAR&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* |