Published April 29, 2026
| Version v1.0
Dataset
Open
UTORIF01
Description
Excited state energies, ORCA output file and optimised ground state geometry of UTORIF01. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/cg101523f (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.431 |
| E(S2) SA-CASSCF / eV | 5.073 |
| E(T1) SA-CASSCF / eV | 2.617 |
| E(T2) SA-CASSCF / eV | 3.588 |
| f(S1) SA-CASSCF | 2.800398467 |
| f(S2) SA-CASSCF | 5.27e-06 |
| E(S1) SC-NEVPT2 / eV | 2.924 |
| E(S2) SC-NEVPT2 / eV | 3.946 |
| E(T1) SC-NEVPT2 / eV | 2.295 |
| E(T2) SC-NEVPT2 / eV | 2.906 |
| f(S1) SC-NEVPT2 | 1.847774785 |
| f(S2) SC-NEVPT2 | 4.1e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | UTORIF01 |
| SMILES | COc1cc(C=Cc2cnc(C=Cc3cc(OC)c(OC)c(OC)c3)cn2)cc(OC)c1OC |
| InChI | InChI=1S/C26H28N2O6/c1-29-21-11-17(12-22(30-2)25(21)33-5)7-9-19-15-28-20(16-27-19)10-8-18-13-23(31-3)26(34-6)24(14-18)32-4/h7-16H,1-6H3 |
| Molecular Formula | C26 H28 N2 O6 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UTORIF01&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* |