Published April 29, 2026
| Version v1.0
Dataset
Open
VIHTUC
Description
Excited state energies, ORCA output file and optimised ground state geometry of VIHTUC. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tetlet.2007.05.142 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.494 |
| E(S2) SA-CASSCF / eV | 5.067 |
| E(T1) SA-CASSCF / eV | 3.216 |
| E(T2) SA-CASSCF / eV | 3.84 |
| f(S1) SA-CASSCF | 0.084341212 |
| f(S2) SA-CASSCF | 1.176613475 |
| E(S1) SC-NEVPT2 / eV | 3.719 |
| E(S2) SC-NEVPT2 / eV | 3.897 |
| E(T1) SC-NEVPT2 / eV | 3.223 |
| E(T2) SC-NEVPT2 / eV | 3.742 |
| f(S1) SC-NEVPT2 | 0.073124807 |
| f(S2) SC-NEVPT2 | 0.863588344 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VIHTUC |
| SMILES | COc1cc(cc(OC)c1OC)C(=NC(C(NC(=O)c1ccccc1)C(N)=O)c1ccccc1)C#N |
| InChI | InChI=1S/C27H26N4O5/c1-34-21-14-19(15-22(35-2)25(21)36-3)20(16-28)30-23(17-10-6-4-7-11-17)24(26(29)32)31-27(33)18-12-8-5-9-13-18/h4-15,23-24H,1-3H3,(H2,29,32)(H,31,33) |
| Molecular Formula | C27 H26 N4 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIHTUC&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* |