Published April 29, 2026
| Version v1.0
Dataset
Open
CABPUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of CABPUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00352a010 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.96 |
| E(S2) SA-CASSCF / eV | 7.317 |
| E(T1) SA-CASSCF / eV | 4.362 |
| E(T2) SA-CASSCF / eV | 4.574 |
| f(S1) SA-CASSCF | 0.074404417 |
| f(S2) SA-CASSCF | 0.604513486 |
| E(S1) SC-NEVPT2 / eV | 4.211 |
| E(S2) SC-NEVPT2 / eV | 4.974 |
| E(T1) SC-NEVPT2 / eV | 3.947 |
| E(T2) SC-NEVPT2 / eV | 4.198 |
| f(S1) SC-NEVPT2 | 0.045016717 |
| f(S2) SC-NEVPT2 | 0.410930505 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | CABPUQ |
| SMILES | CC(C)c1ccc(C)c2C(=O)Oc3c(ccc(C)c3C(=O)Oc3c(ccc(C)c3C(=O)Oc12)C(C)C)C(C)C |
| InChI | InChI=1S/C33H36O6/c1-16(2)22-13-10-19(7)25-28(22)37-32(35)26-20(8)11-14-23(17(3)4)29(26)39-33(36)27-21(9)12-15-24(18(5)6)30(27)38-31(25)34/h10-18H,1-9H3 |
| Molecular Formula | C33 H36 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CABPUQ&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* |