Published April 29, 2026
| Version v1.0
Dataset
Open
YAMXIT
Description
Excited state energies, ORCA output file and optimised ground state geometry of YAMXIT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(55.8 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00059a067 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.065 |
| E(S2) SA-CASSCF / eV | 4.846 |
| E(T1) SA-CASSCF / eV | 2.23 |
| E(T2) SA-CASSCF / eV | 4.028 |
| f(S1) SA-CASSCF | 1.540243191 |
| f(S2) SA-CASSCF | 0.01657726 |
| E(S1) SC-NEVPT2 / eV | 3.047 |
| E(S2) SC-NEVPT2 / eV | 4.66 |
| E(T1) SC-NEVPT2 / eV | 2.157 |
| E(T2) SC-NEVPT2 / eV | 4.018 |
| f(S1) SC-NEVPT2 | 1.154469908 |
| f(S2) SC-NEVPT2 | 0.015937814 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YAMXIT |
| SMILES | N#CC(=CC=CC=CN1CCOCCOCCOCCOCC1)C#N |
| InChI | InChI=1S/C18H25N3O4/c19-16-18(17-20)4-2-1-3-5-21-6-8-22-10-12-24-14-15-25-13-11-23-9-7-21/h1-5H,6-15H2 |
| Molecular Formula | C18 H25 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YAMXIT&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* |