Published April 29, 2026
| Version v1.0
Dataset
Open
XIMDAA
Description
Excited state energies, ORCA output file and optimised ground state geometry of XIMDAA. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo3006232 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.486 |
| E(S2) SA-CASSCF / eV | 4.533 |
| E(T1) SA-CASSCF / eV | 3.78 |
| E(T2) SA-CASSCF / eV | 3.925 |
| f(S1) SA-CASSCF | 1.8e-08 |
| f(S2) SA-CASSCF | 0.016247929 |
| E(S1) SC-NEVPT2 / eV | 3.647 |
| E(S2) SC-NEVPT2 / eV | 3.726 |
| E(T1) SC-NEVPT2 / eV | 3.189 |
| E(T2) SC-NEVPT2 / eV | 3.313 |
| f(S1) SC-NEVPT2 | 1.4e-08 |
| f(S2) SC-NEVPT2 | 0.013354075 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XIMDAA |
| SMILES | CCCCCCN1C(=O)c2cc3c(CCCCC)nnc4N(CCCCCC)C(=O)c5cc6c(CCCCC)nnc1c6c2c5c34 |
| InChI | InChI=1S/C38H50N6O2/c1-5-9-13-17-21-43-35-33-25(29(39-41-35)19-15-11-7-3)24-28-32-31(33)27(37(43)45)23-26-30(20-16-12-8-4)40-42-36(34(26)32)44(38(28)46)22-18-14-10-6-2/h23-24H,5-22H2,1-4H3 |
| Molecular Formula | C38 H50 N6 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XIMDAA&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* |