Published April 29, 2026
| Version v1.0
Dataset
Open
VITDAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of VITDAD. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(120.4 MB)
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Additional details
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.407 |
| E(S2) SA-CASSCF / eV | 6.582 |
| E(T1) SA-CASSCF / eV | 3.589 |
| E(T2) SA-CASSCF / eV | 4.344 |
| f(S1) SA-CASSCF | 0.266333888 |
| f(S2) SA-CASSCF | 0.805255679 |
| E(S1) SC-NEVPT2 / eV | 4.241 |
| E(S2) SC-NEVPT2 / eV | 4.709 |
| E(T1) SC-NEVPT2 / eV | 3.339 |
| E(T2) SC-NEVPT2 / eV | 4.393 |
| f(S1) SC-NEVPT2 | 0.231947328 |
| f(S2) SC-NEVPT2 | 0.51883188 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | VITDAD |
| SMILES | O=N(=O)c1ccc(cc1)N1N=C(N2CN(N=C(c3ccccc3)C12c1ccccc1)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C34H26N6O2/c41-40(42)31-23-21-30(22-24-31)39-34(28-17-9-3-10-18-28)32(26-13-5-1-6-14-26)35-38(29-19-11-4-12-20-29)25-37(34)33(36-39)27-15-7-2-8-16-27/h1-24H,25H2 |
| Molecular Formula | C34 H26 N6 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VITDAD&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* |