Published April 29, 2026
| Version v1.0
Dataset
Open
LACNAF
Description
Excited state energies, ORCA output file and optimised ground state geometry of LACNAF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/cc74hf8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.942 |
| E(S2) SA-CASSCF / eV | 6.194 |
| E(T1) SA-CASSCF / eV | 3.831 |
| E(T2) SA-CASSCF / eV | 4.419 |
| f(S1) SA-CASSCF | 0.335731175 |
| f(S2) SA-CASSCF | 0.380663219 |
| E(S1) SC-NEVPT2 / eV | 4.127 |
| E(S2) SC-NEVPT2 / eV | 4.454 |
| E(T1) SC-NEVPT2 / eV | 3.591 |
| E(T2) SC-NEVPT2 / eV | 4.168 |
| f(S1) SC-NEVPT2 | 0.233172099 |
| f(S2) SC-NEVPT2 | 0.273744525 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LACNAF |
| SMILES | COc1cccc(c1)C1N2C(=C(C#N)c3cc(C)ccc23)NC2=C1C(=O)CCC2 |
| InChI | InChI=1S/C24H21N3O2/c1-14-9-10-20-17(11-14)18(13-25)24-26-19-7-4-8-21(28)22(19)23(27(20)24)15-5-3-6-16(12-15)29-2/h3,5-6,9-12,23,26H,4,7-8H2,1-2H3 |
| Molecular Formula | C24 H21 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LACNAF&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* |