Published April 29, 2026
| Version v1.0
Dataset
Open
DIPVUT
Description
Excited state energies, ORCA output file and optimised ground state geometry of DIPVUT. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(22.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270186096221 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.531 |
| E(S2) SA-CASSCF / eV | 6.1 |
| E(T1) SA-CASSCF / eV | 3.042 |
| E(T2) SA-CASSCF / eV | 4.668 |
| f(S1) SA-CASSCF | 1.083083285 |
| f(S2) SA-CASSCF | 0.00149483 |
| E(S1) SC-NEVPT2 / eV | 3.516 |
| E(S2) SC-NEVPT2 / eV | 3.77 |
| E(T1) SC-NEVPT2 / eV | 2.679 |
| E(T2) SC-NEVPT2 / eV | 4.274 |
| f(S1) SC-NEVPT2 | 0.901159628 |
| f(S2) SC-NEVPT2 | 0.000861624 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | DIPVUT |
| SMILES | CNC(=O)C(=NNc1ccc(Cl)cc1)C(C)=O |
| InChI | InChI=1S/C11H12ClN3O2/c1-7(16)10(11(17)13-2)15-14-9-5-3-8(12)4-6-9/h3-6,14H,1-2H3,(H,13,17) |
| Molecular Formula | C11 H12 Cl1 N3 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DIPVUT&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* |