Published April 29, 2026
| Version v1.0
Dataset
Open
QIBYAC
Description
Excited state energies, ORCA output file and optimised ground state geometry of QIBYAC. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1007/s00706-007-0603-8 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.514 |
| E(S2) SA-CASSCF / eV | 5.03 |
| E(T1) SA-CASSCF / eV | 2.246 |
| E(T2) SA-CASSCF / eV | 2.781 |
| f(S1) SA-CASSCF | 0.007969497 |
| f(S2) SA-CASSCF | 4.1e-08 |
| E(S1) SC-NEVPT2 / eV | 4.658 |
| E(S2) SC-NEVPT2 / eV | 5.592 |
| E(T1) SC-NEVPT2 / eV | 2.524 |
| E(T2) SC-NEVPT2 / eV | 3.067 |
| f(S1) SC-NEVPT2 | 0.008223948 |
| f(S2) SC-NEVPT2 | 4.6e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | QIBYAC |
| SMILES | CCC1=C(CC)C(NC1=O)=CC1=C(CC)C(=C(N1)C(=O)CCCC(=O)C1=C(CC)C(=C(N1)C=C1NC(=O)C(=C1CC)CC)CC)CC |
| InChI | InChI=1S/C39H52N4O4/c1-9-22-26(13-5)36(40-30(22)20-32-24(11-3)28(15-7)38(46)42-32)34(44)18-17-19-35(45)37-27(14-6)23(10-2)31(41-37)21-33-25(12-4)29(16-8)39(47)43-33/h20-21,40-41H,9-19H2,1-8H3,(H,42,46)(H,43,47) |
| Molecular Formula | C39 H52 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QIBYAC&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* |