Published April 29, 2026
| Version v1.0
Dataset
Open
PEJXIM
Description
Excited state energies, ORCA output file and optimised ground state geometry of PEJXIM. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1070/MC2006v016n03ABEH002318 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.801 |
| E(S2) SA-CASSCF / eV | 6.105 |
| E(T1) SA-CASSCF / eV | 4.015 |
| E(T2) SA-CASSCF / eV | 4.621 |
| f(S1) SA-CASSCF | 0.020000474 |
| f(S2) SA-CASSCF | 0.110864135 |
| E(S1) SC-NEVPT2 / eV | 2.713 |
| E(S2) SC-NEVPT2 / eV | 3.643 |
| E(T1) SC-NEVPT2 / eV | 3.027 |
| E(T2) SC-NEVPT2 / eV | 3.358 |
| f(S1) SC-NEVPT2 | 0.011303727 |
| f(S2) SC-NEVPT2 | 0.066153195 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PEJXIM |
| SMILES | Fc1c(C#N)c(C#N)c(F)c(P(c2ccccc2)c2ccccc2)c1P(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C32H20F2N2P2/c33-29-27(21-35)28(22-36)30(34)32(38(25-17-9-3-10-18-25)26-19-11-4-12-20-26)31(29)37(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H |
| Molecular Formula | C32 H20 F2 N2 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PEJXIM&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* |