Published April 29, 2026
| Version v1.0
Dataset
Open
TABTUO
Description
Excited state energies, ORCA output file and optimised ground state geometry of TABTUO. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.ejmech.2016.02.009 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.089 |
| E(S2) SA-CASSCF / eV | 5.561 |
| E(T1) SA-CASSCF / eV | 3.153 |
| E(T2) SA-CASSCF / eV | 4.354 |
| f(S1) SA-CASSCF | 0.217672458 |
| f(S2) SA-CASSCF | 0.878703428 |
| E(S1) SC-NEVPT2 / eV | 3.761 |
| E(S2) SC-NEVPT2 / eV | 3.951 |
| E(T1) SC-NEVPT2 / eV | 2.779 |
| E(T2) SC-NEVPT2 / eV | 4.005 |
| f(S1) SC-NEVPT2 | 0.168973323 |
| f(S2) SC-NEVPT2 | 0.594215882 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TABTUO |
| SMILES | CCCCCCN(CCCCCC)CC(=O)N1N=C(CC1c1ccccc1C(F)(F)F)C1=Cc2ccccc2OC1=O |
| InChI | InChI=1S/C33H40F3N3O3/c1-3-5-7-13-19-38(20-14-8-6-4-2)23-31(40)39-29(25-16-10-11-17-27(25)33(34,35)36)22-28(37-39)26-21-24-15-9-12-18-30(24)42-32(26)41/h9-12,15-18,21,29H,3-8,13-14,19-20,22-23H2,1-2H3 |
| Molecular Formula | C33 H40 F3 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TABTUO&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* |