Published April 29, 2026
| Version v1.0
Dataset
Open
TIPTOB
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIPTOB. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(28.2 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108768196006817 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.054 |
| E(S2) SA-CASSCF / eV | 6.108 |
| E(T1) SA-CASSCF / eV | 5.504 |
| E(T2) SA-CASSCF / eV | 5.791 |
| f(S1) SA-CASSCF | 0.002359694 |
| f(S2) SA-CASSCF | 0.000535168 |
| E(S1) SC-NEVPT2 / eV | 5.571 |
| E(S2) SC-NEVPT2 / eV | 5.897 |
| E(T1) SC-NEVPT2 / eV | 5.271 |
| E(T2) SC-NEVPT2 / eV | 5.616 |
| f(S1) SC-NEVPT2 | 0.002171628 |
| f(S2) SC-NEVPT2 | 0.000516634 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIPTOB |
| SMILES | NH3+ C(C(C)C)C(=O)NC(CCC(N)=O)C(=O)O- |
| InChI | InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17) |
| Molecular Formula | C10 H19 N3 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIPTOB&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* |