Published April 29, 2026
| Version v1.0
Dataset
Open
PRPCYM
Description
Excited state energies, ORCA output file and optimised ground state geometry of PRPCYM. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1524/zkri.1973.137.16.132 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.764 |
| E(S2) SA-CASSCF / eV | 7.613 |
| E(T1) SA-CASSCF / eV | 3.701 |
| E(T2) SA-CASSCF / eV | 4.741 |
| f(S1) SA-CASSCF | 0.004310535 |
| f(S2) SA-CASSCF | 0.038296943 |
| E(S1) SC-NEVPT2 / eV | 5.193 |
| E(S2) SC-NEVPT2 / eV | 6.988 |
| E(T1) SC-NEVPT2 / eV | 4.319 |
| E(T2) SC-NEVPT2 / eV | 4.807 |
| f(S1) SC-NEVPT2 | 0.004698604 |
| f(S2) SC-NEVPT2 | 0.035153836 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PRPCYM |
| SMILES | CCCP(CCC)(c1ccccc1)=C(C#N)C#N |
| InChI | InChI=1S/C15H19N2P/c1-3-10-18(11-4-2,15(12-16)13-17)14-8-6-5-7-9-14/h5-9H,3-4,10-11H2,1-2H3 |
| Molecular Formula | C15 H19 N2 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PRPCYM&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* |