Published April 29, 2026
| Version v1.0
Dataset
Open
BARNAL
Description
Excited state energies, ORCA output file and optimised ground state geometry of BARNAL. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(80.4 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ic202618p (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.254 |
| E(S2) SA-CASSCF / eV | 4.514 |
| E(T1) SA-CASSCF / eV | 4.063 |
| E(T2) SA-CASSCF / eV | 4.23 |
| f(S1) SA-CASSCF | 0.011013541 |
| f(S2) SA-CASSCF | 0.036201819 |
| E(S1) SC-NEVPT2 / eV | 3.987 |
| E(S2) SC-NEVPT2 / eV | 4.483 |
| E(T1) SC-NEVPT2 / eV | 3.939 |
| E(T2) SC-NEVPT2 / eV | 3.994 |
| f(S1) SC-NEVPT2 | 0.010321309 |
| f(S2) SC-NEVPT2 | 0.035954754 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BARNAL |
| SMILES | CN1C=CN(C1=S)B- 1(N2C=CN(C)C2=S)C(Sc2n+ (C)ccn12)=Nc1c(C)cccc1C |
| InChI | InChI=1S/C21H24BN7S3/c1-15-7-6-8-16(2)17(15)23-18-22(27-12-9-24(3)19(27)30,28-13-10-25(4)20(28)31)29-14-11-26(5)21(29)32-18/h6-14H,1-5H3 |
| Molecular Formula | C21 H24 B1 N7 S3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BARNAL&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* |