Published April 29, 2026
| Version v1.0
Dataset
Open
BEVNAR
Description
Excited state energies, ORCA output file and optimised ground state geometry of BEVNAR. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(34.4 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.961 |
| E(S2) SA-CASSCF / eV | 5.535 |
| E(T1) SA-CASSCF / eV | 3.292 |
| E(T2) SA-CASSCF / eV | 3.837 |
| f(S1) SA-CASSCF | 4.51e-05 |
| f(S2) SA-CASSCF | 0.820634475 |
| E(S1) SC-NEVPT2 / eV | 4.157 |
| E(S2) SC-NEVPT2 / eV | 4.202 |
| E(T1) SC-NEVPT2 / eV | 3.138 |
| E(T2) SC-NEVPT2 / eV | 4.086 |
| f(S1) SC-NEVPT2 | 4.74e-05 |
| f(S2) SC-NEVPT2 | 0.623028869 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BEVNAR |
| SMILES | Nc1ccc(cc1)C=NNC(=S)NC1CCCCC1 |
| InChI | InChI=1S/C14H20N4S/c15-12-8-6-11(7-9-12)10-16-18-14(19)17-13-4-2-1-3-5-13/h6-10,13H,1-5,15H2,(H2,17,18,19) |
| Molecular Formula | C14 H20 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEVNAR&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* |