Published April 29, 2026
| Version v1.0
Dataset
Open
HAKSIW
Description
Excited state energies, ORCA output file and optimised ground state geometry of HAKSIW. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jorganchem.2004.07.042 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.901 |
| E(S2) SA-CASSCF / eV | 5.106 |
| E(T1) SA-CASSCF / eV | 4.358 |
| E(T2) SA-CASSCF / eV | 4.822 |
| f(S1) SA-CASSCF | 0.018416342 |
| f(S2) SA-CASSCF | 4.7e-08 |
| E(S1) SC-NEVPT2 / eV | 3.705 |
| E(S2) SC-NEVPT2 / eV | 3.94 |
| E(T1) SC-NEVPT2 / eV | 3.636 |
| E(T2) SC-NEVPT2 / eV | 3.864 |
| f(S1) SC-NEVPT2 | 0.013922665 |
| f(S2) SC-NEVPT2 | 3.6e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HAKSIW |
| SMILES | CC(C)P(C(C)C)c1c(F)c(P(c2ccccc2)c2ccccc2)c(P(C(C)C)C(C)C)c(F)c1P(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C42H48F2P4/c1-29(2)45(30(3)4)39-37(43)42(48(35-25-17-11-18-26-35)36-27-19-12-20-28-36)40(46(31(5)6)32(7)8)38(44)41(39)47(33-21-13-9-14-22-33)34-23-15-10-16-24-34/h9-32H,1-8H3 |
| Molecular Formula | C42 H48 F2 P4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HAKSIW&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* |