Published April 29, 2026
| Version v1.0
Dataset
Open
KOYPOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of KOYPOF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(102.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:3ca5a2dd66d1f2e411686f3d98a2a94d
|
102.3 MB | Download |
|
md5:cf3045c40fa4705512e1fd3532e0d8ec
|
3.4 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jorganchem.2014.11.011 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.686 |
| E(S2) SA-CASSCF / eV | 7.315 |
| E(T1) SA-CASSCF / eV | 3.551 |
| E(T2) SA-CASSCF / eV | 4.705 |
| f(S1) SA-CASSCF | 0.000521312 |
| f(S2) SA-CASSCF | 0.044022492 |
| E(S1) SC-NEVPT2 / eV | 5.127 |
| E(S2) SC-NEVPT2 / eV | 6.821 |
| E(T1) SC-NEVPT2 / eV | 4.156 |
| E(T2) SC-NEVPT2 / eV | 4.794 |
| f(S1) SC-NEVPT2 | 0.00057041 |
| f(S2) SC-NEVPT2 | 0.041050681 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KOYPOF |
| SMILES | O=S(=O)(O- )c1ccc(CPH+ (C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1 |
| InChI | InChI=1S/C27H37O3PS/c28-32(29,30)25-3-1-18(2-4-25)17-31(26-11-19-5-20(12-26)7-21(6-19)13-26)27-14-22-8-23(15-27)10-24(9-22)16-27/h1-4,19-24H,5-17H2,(H,28,29,30) |
| Molecular Formula | C27 H37 O3 P1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KOYPOF&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* |