Published April 29, 2026
| Version v1.0
Dataset
Open
XUKQEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of XUKQEB. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.chembiol.2015.01.006 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.126 |
| E(S2) SA-CASSCF / eV | 6.763 |
| E(T1) SA-CASSCF / eV | 3.668 |
| E(T2) SA-CASSCF / eV | 3.871 |
| f(S1) SA-CASSCF | 1.527859242 |
| f(S2) SA-CASSCF | 0.139199716 |
| E(S1) SC-NEVPT2 / eV | 3.533 |
| E(S2) SC-NEVPT2 / eV | 4.101 |
| E(T1) SC-NEVPT2 / eV | 3.436 |
| E(T2) SC-NEVPT2 / eV | 3.465 |
| f(S1) SC-NEVPT2 | 0.881213611 |
| f(S2) SC-NEVPT2 | 0.084414109 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XUKQEB |
| SMILES | COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(c(OCC(=O)OC(C)(C)C)n3)N(=O)=O)c(OC3CCCCC3)n2)c(OCC(=O)OC(C)(C)C)n1 |
| InChI | InChI=1S/C37H44N6O13/c1-36(2,3)55-28(44)19-52-32-24(15-16-26(42-32)35(48)51-7)38-30(46)22-13-14-25(33(40-22)54-21-11-9-8-10-12-21)39-31(47)23-17-18-27(43(49)50)34(41-23)53-20-29(45)56-37(4,5)6/h13-18,21H,8-12,19-20H2,1-7H3,(H,38,46)(H,39,47) |
| Molecular Formula | C37 H44 N6 O13 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XUKQEB&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* |