Published April 29, 2026
| Version v1.0
Dataset
Open
RATLII
Description
Excited state energies, ORCA output file and optimised ground state geometry of RATLII. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(106.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc9c3tk (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.96 |
| E(S2) SA-CASSCF / eV | 7.092 |
| E(T1) SA-CASSCF / eV | 4.604 |
| E(T2) SA-CASSCF / eV | 4.656 |
| f(S1) SA-CASSCF | 0.024961551 |
| f(S2) SA-CASSCF | 0.020798288 |
| E(S1) SC-NEVPT2 / eV | 4.443 |
| E(S2) SC-NEVPT2 / eV | 4.48 |
| E(T1) SC-NEVPT2 / eV | 4.066 |
| E(T2) SC-NEVPT2 / eV | 4.119 |
| f(S1) SC-NEVPT2 | 0.016066999 |
| f(S2) SC-NEVPT2 | 0.013028716 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RATLII |
| SMILES | CC(C)C1C2CCCC2B- 2(OP+ 1(c1ccccc1)c1ccccc1)C1CCCC2CCC1 |
| InChI | InChI=1S/C29H40BOP/c1-22(2)29-27-20-11-21-28(27)30(23-12-9-13-24(30)15-10-14-23)31-32(29,25-16-5-3-6-17-25)26-18-7-4-8-19-26/h3-8,16-19,22-24,27-29H,9-15,20-21H2,1-2H3 |
| Molecular Formula | C29 H40 B1 O1 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RATLII&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* |