Published April 29, 2026
| Version v1.0
Dataset
Open
YECPON
Description
Excited state energies, ORCA output file and optimised ground state geometry of YECPON. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(189.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.5517/ccz8pyv (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.672 |
| E(S2) SA-CASSCF / eV | 5.424 |
| E(T1) SA-CASSCF / eV | 3.646 |
| E(T2) SA-CASSCF / eV | 3.98 |
| f(S1) SA-CASSCF | 0.018986089 |
| f(S2) SA-CASSCF | 0.004005198 |
| E(S1) SC-NEVPT2 / eV | 3.185 |
| E(S2) SC-NEVPT2 / eV | 4.632 |
| E(T1) SC-NEVPT2 / eV | 3.085 |
| E(T2) SC-NEVPT2 / eV | 3.152 |
| f(S1) SC-NEVPT2 | 0.016471336 |
| f(S2) SC-NEVPT2 | 0.003420767 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | YECPON |
| SMILES | O=C1N2CCOCCOCCOCCOc3cccc4c(OCCOCCOCCOCCN5C(=O)c6cc1c(cc6C5=O)C2=O)cccc34 |
| InChI | InChI=1S/C36H40N2O12/c39-33-27-23-29-30-24-28(27)34(40)37(33)7-9-43-11-13-45-15-17-47-19-21-49-31-5-1-3-25-26(31)4-2-6-32(25)50-22-20-48-18-16-46-14-12-44-10-8-38(35(29)41)36(30)42/h1-6,23-24H,7-22H2 |
| Molecular Formula | C36 H40 N2 O12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YECPON&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* |