Published April 29, 2026
| Version v1.0
Dataset
Open
KIWWUK
Description
Excited state energies, ORCA output file and optimised ground state geometry of KIWWUK. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(92.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:00e56149bcd8f7918ce57cd606585dad
|
92.0 MB | Download |
|
md5:b419053c9f501cab6fa19c413d00b4d1
|
3.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om4008407 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 1.219 |
| E(S2) SA-CASSCF / eV | 3.141 |
| E(T1) SA-CASSCF / eV | 1.16 |
| E(T2) SA-CASSCF / eV | 3.136 |
| f(S1) SA-CASSCF | 2.79e-05 |
| f(S2) SA-CASSCF | 0.000325364 |
| E(S1) SC-NEVPT2 / eV | 2.071 |
| E(S2) SC-NEVPT2 / eV | 3.733 |
| E(T1) SC-NEVPT2 / eV | 2.018 |
| E(T2) SC-NEVPT2 / eV | 3.731 |
| f(S1) SC-NEVPT2 | 4.73e-05 |
| f(S2) SC-NEVPT2 | 0.000386714 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KIWWUK |
| SMILES | Cc1cccc(C)c1N=B- 1N+ (=C(C=C1C(C)(C)C)C(C)(C)C)c1c(C)cccc1C |
| InChI | InChI=1S/C27H37BN2/c1-18-13-11-14-19(2)24(18)29-28-22(26(5,6)7)17-23(27(8,9)10)30(28)25-20(3)15-12-16-21(25)4/h11-17H,1-10H3 |
| Molecular Formula | C27 H37 B1 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIWWUK&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* |