Published April 29, 2026
| Version v1.0
Dataset
Open
TOMPAN
Description
Excited state energies, ORCA output file and optimised ground state geometry of TOMPAN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2008.09.089 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.566 |
| E(S2) SA-CASSCF / eV | 7.186 |
| E(T1) SA-CASSCF / eV | 4.507 |
| E(T2) SA-CASSCF / eV | 4.685 |
| f(S1) SA-CASSCF | 0.404051692 |
| f(S2) SA-CASSCF | 0.001078619 |
| E(S1) SC-NEVPT2 / eV | 4.517 |
| E(S2) SC-NEVPT2 / eV | 5.012 |
| E(T1) SC-NEVPT2 / eV | 4.318 |
| E(T2) SC-NEVPT2 / eV | 4.43 |
| f(S1) SC-NEVPT2 | 0.308406462 |
| f(S2) SC-NEVPT2 | 0.000678112 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TOMPAN |
| SMILES | COc1ccc(cc1)C1NC2=NH+ C=NN2C(O)(C1c1ccccc1)C(=O)O- |
| InChI | InChI=1S/C19H18N4O4/c1-27-14-9-7-13(8-10-14)16-15(12-5-3-2-4-6-12)19(26,17(24)25)23-18(22-16)20-11-21-23/h2-11,15-16,26H,1H3,(H,24,25)(H,20,21,22) |
| Molecular Formula | C19 H18 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TOMPAN&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* |