Published April 29, 2026
| Version v1.0
Dataset
Open
PIWJOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIWJOV. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/b710419g (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.563 |
| E(S2) SA-CASSCF / eV | 3.821 |
| E(T1) SA-CASSCF / eV | 3.365 |
| E(T2) SA-CASSCF / eV | 3.725 |
| f(S1) SA-CASSCF | 0.136888085 |
| f(S2) SA-CASSCF | 0.006321354 |
| E(S1) SC-NEVPT2 / eV | 3.681 |
| E(S2) SC-NEVPT2 / eV | 3.961 |
| E(T1) SC-NEVPT2 / eV | 3.604 |
| E(T2) SC-NEVPT2 / eV | 3.884 |
| f(S1) SC-NEVPT2 | 0.141431392 |
| f(S2) SC-NEVPT2 | 0.006553106 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIWJOV |
| SMILES | CC(C)c1cccc(C(C)C)c1NP(c1ccccc1)(c1ccccc1)=C1C=CC=C1 |
| InChI | InChI=1S/C29H32NP/c1-22(2)27-20-13-21-28(23(3)4)29(27)30-31(26-18-11-12-19-26,24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-23,30H,1-4H3 |
| Molecular Formula | C29 H32 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIWJOV&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* |