Published April 29, 2026
| Version v1.0
Dataset
Open
PIWJIP
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIWJIP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(77.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:f603a4b845ffcca0c894d292c389b567
|
77.7 MB | Download |
|
md5:6864e3a8e3becd1bb9ed123886ce4128
|
2.9 kB | Download |
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 | 3.285 |
| E(S2) SA-CASSCF / eV | 3.441 |
| E(T1) SA-CASSCF / eV | 3.187 |
| E(T2) SA-CASSCF / eV | 3.231 |
| f(S1) SA-CASSCF | 0.006660548 |
| f(S2) SA-CASSCF | 0.266724125 |
| E(S1) SC-NEVPT2 / eV | 3.504 |
| E(S2) SC-NEVPT2 / eV | 3.514 |
| E(T1) SC-NEVPT2 / eV | 3.465 |
| E(T2) SC-NEVPT2 / eV | 3.477 |
| f(S1) SC-NEVPT2 | 0.00712537 |
| f(S2) SC-NEVPT2 | 0.271585633 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIWJIP |
| SMILES | C1C2CC3CC1CC(C2)(C3)NP(c1ccccc1)(c1ccccc1)=C1C=CC=C1 |
| InChI | InChI=1S/C27H30NP/c1-3-9-24(10-4-1)29(26-13-7-8-14-26,25-11-5-2-6-12-25)28-27-18-21-15-22(19-27)17-23(16-21)20-27/h1-14,21-23,28H,15-20H2 |
| Molecular Formula | C27 H30 N1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIWJIP&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* |