Published April 29, 2026
| Version v1.0
Dataset
Open
QAPWUA
Description
Excited state energies, ORCA output file and optimised ground state geometry of QAPWUA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja052271l (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.082 |
| E(S2) SA-CASSCF / eV | 4.37 |
| E(T1) SA-CASSCF / eV | 1.657 |
| E(T2) SA-CASSCF / eV | 3.557 |
| f(S1) SA-CASSCF | 0.002456476 |
| f(S2) SA-CASSCF | 0.024640991 |
| E(S1) SC-NEVPT2 / eV | 3.827 |
| E(S2) SC-NEVPT2 / eV | 4.103 |
| E(T1) SC-NEVPT2 / eV | 1.652 |
| E(T2) SC-NEVPT2 / eV | 3.555 |
| f(S1) SC-NEVPT2 | 0.002303268 |
| f(S2) SC-NEVPT2 | 0.023134348 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QAPWUA |
| SMILES | Cc1ccc(cc1)C(=C1SC(C=C1)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)c1ccc(C)cc1 |
| InChI | InChI=1S/C37H45PS/c1-24-12-16-26(17-13-24)33(27-18-14-25(2)15-19-27)31-20-21-32(39-31)38-34-29(36(6,7)8)22-28(35(3,4)5)23-30(34)37(9,10)11/h12-23H,1-11H3 |
| Molecular Formula | C37 H45 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QAPWUA&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* |