Published April 29, 2026
| Version v1.0
Dataset
Open
QQQAWY01
Description
Excited state energies, ORCA output file and optimised ground state geometry of QQQAWY01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.4 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:354e1a1eebff781c2af1d024d6eabde1
|
43.4 MB | Download |
|
md5:ce68f76c93857cf48a708b7b7b280aa8
|
2.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic501265k (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.325 |
| E(S2) SA-CASSCF / eV | 2.605 |
| E(T1) SA-CASSCF / eV | 2.121 |
| E(T2) SA-CASSCF / eV | 2.535 |
| f(S1) SA-CASSCF | 0.076046875 |
| f(S2) SA-CASSCF | 0.04766122 |
| E(S1) SC-NEVPT2 / eV | 3.008 |
| E(S2) SC-NEVPT2 / eV | 3.227 |
| E(T1) SC-NEVPT2 / eV | 2.954 |
| E(T2) SC-NEVPT2 / eV | 3.16 |
| f(S1) SC-NEVPT2 | 0.098396115 |
| f(S2) SC-NEVPT2 | 0.059033577 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QQQAWY01 |
| SMILES | CC(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C21H21P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3 |
| Molecular Formula | C21 H21 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QQQAWY01&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* |