Published April 29, 2026
| Version v1.0
Dataset
Open
ULIWES
Description
Excited state energies, ORCA output file and optimised ground state geometry of ULIWES. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(126.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:29a336ec0c4e7a998c2dc82697de891e
|
126.8 MB | Download |
|
md5:156d7df9d0d248209262df81a7e1e952
|
3.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/om1003896 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.004 |
| E(S2) SA-CASSCF / eV | 6.509 |
| E(T1) SA-CASSCF / eV | 5.011 |
| E(T2) SA-CASSCF / eV | 5.081 |
| f(S1) SA-CASSCF | 0.000242598 |
| f(S2) SA-CASSCF | 0.002260622 |
| E(S1) SC-NEVPT2 / eV | 4.286 |
| E(S2) SC-NEVPT2 / eV | 4.398 |
| E(T1) SC-NEVPT2 / eV | 4.701 |
| E(T2) SC-NEVPT2 / eV | 4.756 |
| f(S1) SC-NEVPT2 | 0.000173199 |
| f(S2) SC-NEVPT2 | 0.001527485 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ULIWES |
| SMILES | Cc1cccc(C)n+ 1CCOCCOB- (c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| InChI | InChI=1S/C29H17BF15NO2/c1-10-4-3-5-11(2)46(10)6-7-47-8-9-48-30(12-15(31)21(37)27(43)22(38)16(12)32,13-17(33)23(39)28(44)24(40)18(13)34)14-19(35)25(41)29(45)26(42)20(14)36/h3-5H,6-9H2,1-2H3 |
| Molecular Formula | C29 H17 B1 F15 N1 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ULIWES&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* |