Published April 29, 2026
| Version v1.0
Dataset
Open
BANHOO01
Description
Excited state energies, ORCA output file and optimised ground state geometry of BANHOO01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(29.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg025529h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.128 |
| E(S2) SA-CASSCF / eV | 5.529 |
| E(T1) SA-CASSCF / eV | 3.192 |
| E(T2) SA-CASSCF / eV | 4.45 |
| f(S1) SA-CASSCF | 0.471676457 |
| f(S2) SA-CASSCF | 1.001330874 |
| E(S1) SC-NEVPT2 / eV | 4.069 |
| E(S2) SC-NEVPT2 / eV | 4.408 |
| E(T1) SC-NEVPT2 / eV | 2.898 |
| E(T2) SC-NEVPT2 / eV | 3.964 |
| f(S1) SC-NEVPT2 | 0.405430061 |
| f(S2) SC-NEVPT2 | 0.73686493 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | BANHOO01 |
| SMILES | COc1ccc(cc1)C=C(C#N)c1ccc(cc1)N(=O)=O |
| InChI | InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3 |
| Molecular Formula | C16 H12 N2 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BANHOO01&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* |