Published April 29, 2026
| Version v1.0
Dataset
Open
CANMOV
Description
Excited state energies, ORCA output file and optimised ground state geometry of CANMOV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(43.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo200487v (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.405 |
| E(S2) SA-CASSCF / eV | 6.108 |
| E(T1) SA-CASSCF / eV | 3.241 |
| E(T2) SA-CASSCF / eV | 4.022 |
| f(S1) SA-CASSCF | 0.003452079 |
| f(S2) SA-CASSCF | 1.925597365 |
| E(S1) SC-NEVPT2 / eV | 3.749 |
| E(S2) SC-NEVPT2 / eV | 3.852 |
| E(T1) SC-NEVPT2 / eV | 2.861 |
| E(T2) SC-NEVPT2 / eV | 3.488 |
| f(S1) SC-NEVPT2 | 0.002937746 |
| f(S2) SC-NEVPT2 | 1.214298779 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CANMOV |
| SMILES | COc1ccc(C=CC=NN=C2CCCc3ccccc23)cc1 |
| InChI | InChI=1S/C20H20N2O/c1-23-18-13-11-16(12-14-18)6-5-15-21-22-20-10-4-8-17-7-2-3-9-19(17)20/h2-3,5-7,9,11-15H,4,8,10H2,1H3 |
| Molecular Formula | C20 H20 N2 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CANMOV&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* |