Published April 29, 2026
| Version v1.0
Dataset
Open
VUZTUG
Description
Excited state energies, ORCA output file and optimised ground state geometry of VUZTUG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810039152 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.8 |
| E(S2) SA-CASSCF / eV | 6.412 |
| E(T1) SA-CASSCF / eV | 3.188 |
| E(T2) SA-CASSCF / eV | 4.43 |
| f(S1) SA-CASSCF | 0.036179649 |
| f(S2) SA-CASSCF | 0.060852139 |
| E(S1) SC-NEVPT2 / eV | 4.46 |
| E(S2) SC-NEVPT2 / eV | 5.888 |
| E(T1) SC-NEVPT2 / eV | 3.294 |
| E(T2) SC-NEVPT2 / eV | 4.15 |
| f(S1) SC-NEVPT2 | 0.033614194 |
| f(S2) SC-NEVPT2 | 0.055879454 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VUZTUG |
| SMILES | COc1cc(C=NC2=C(C)N(C)N(C2=O)c2ccccc2)cc(c1OCc1ccc(cc1)N(=O)=O)N(=O)=O |
| InChI | InChI=1S/C26H23N5O7/c1-17-24(26(32)29(28(17)2)20-7-5-4-6-8-20)27-15-19-13-22(31(35)36)25(23(14-19)37-3)38-16-18-9-11-21(12-10-18)30(33)34/h4-15H,16H2,1-3H3 |
| Molecular Formula | C26 H23 N5 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUZTUG&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* |