Published April 29, 2026
| Version v1.0
Dataset
Open
CONJOF
Description
Excited state energies, ORCA output file and optimised ground state geometry of CONJOF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo801972s (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.067 |
| E(S2) SA-CASSCF / eV | 6.427 |
| E(T1) SA-CASSCF / eV | 4.278 |
| E(T2) SA-CASSCF / eV | 4.364 |
| f(S1) SA-CASSCF | 0.484670678 |
| f(S2) SA-CASSCF | 0.435210103 |
| E(S1) SC-NEVPT2 / eV | 4.152 |
| E(S2) SC-NEVPT2 / eV | 4.161 |
| E(T1) SC-NEVPT2 / eV | 3.741 |
| E(T2) SC-NEVPT2 / eV | 3.747 |
| f(S1) SC-NEVPT2 | 0.331684942 |
| f(S2) SC-NEVPT2 | 0.281762246 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CONJOF |
| SMILES | CCCCOc1ccc(C=O)cc1C(=O)Nc1cc(NC(=O)c2cc(C=O)ccc2OCCCC)c(OCC(C)C)cc1OCC(C)C |
| InChI | InChI=1S/C38H48N2O8/c1-7-9-15-45-33-13-11-27(21-41)17-29(33)37(43)39-31-19-32(36(48-24-26(5)6)20-35(31)47-23-25(3)4)40-38(44)30-18-28(22-42)12-14-34(30)46-16-10-8-2/h11-14,17-22,25-26H,7-10,15-16,23-24H2,1-6H3,(H,39,43)(H,40,44) |
| Molecular Formula | C38 H48 N2 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CONJOF&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* |