Published April 29, 2026
| Version v1.0
Dataset
Open
PIGRAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIGRAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(204.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201300463 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.74 |
| E(S2) SA-CASSCF / eV | 5.19 |
| E(T1) SA-CASSCF / eV | 2.672 |
| E(T2) SA-CASSCF / eV | 3.559 |
| f(S1) SA-CASSCF | 0.267040021 |
| f(S2) SA-CASSCF | 0.077609407 |
| E(S1) SC-NEVPT2 / eV | 4.023 |
| E(S2) SC-NEVPT2 / eV | 4.755 |
| E(T1) SC-NEVPT2 / eV | 2.598 |
| E(T2) SC-NEVPT2 / eV | 3.59 |
| f(S1) SC-NEVPT2 | 0.226638926 |
| f(S2) SC-NEVPT2 | 0.071094535 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIGRAA |
| SMILES | CCCN(CCC)c1ccc(cc1)C=Cc1nc(c2ccccc2)c(C=Cc2ccc(cc2)N(CCC)CCC)nc1c1ccccc1 |
| InChI | InChI=1S/C44H50N4/c1-5-31-47(32-6-2)39-25-19-35(20-26-39)23-29-41-43(37-15-11-9-12-16-37)46-42(44(45-41)38-17-13-10-14-18-38)30-24-36-21-27-40(28-22-36)48(33-7-3)34-8-4/h9-30H,5-8,31-34H2,1-4H3 |
| Molecular Formula | C44 H50 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIGRAA&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* |