Published April 29, 2026
| Version v1.0
Dataset
Open
RACLOY
Description
Excited state energies, ORCA output file and optimised ground state geometry of RACLOY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(33.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic902436s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.543 |
| E(S2) SA-CASSCF / eV | 5.564 |
| E(T1) SA-CASSCF / eV | 3.943 |
| E(T2) SA-CASSCF / eV | 4.396 |
| f(S1) SA-CASSCF | 0.032627874 |
| f(S2) SA-CASSCF | 0.001275145 |
| E(S1) SC-NEVPT2 / eV | 3.847 |
| E(S2) SC-NEVPT2 / eV | 4.407 |
| E(T1) SC-NEVPT2 / eV | 3.701 |
| E(T2) SC-NEVPT2 / eV | 4.42 |
| f(S1) SC-NEVPT2 | 0.02594547 |
| f(S2) SC-NEVPT2 | 0.000881613 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RACLOY |
| SMILES | N- =N+ =NB- 1(n+ 2ccccc2)c2ccccc2c2ccccc12 |
| InChI | InChI=1S/C17H13BN4/c19-21-20-18(22-12-6-1-7-13-22)16-10-4-2-8-14(16)15-9-3-5-11-17(15)18/h1-13H |
| Molecular Formula | C17 H13 B1 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RACLOY&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* |