Published April 29, 2026
| Version v1.0
Dataset
Open
TUPPUQ
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUPPUQ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(23.9 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536810018386 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.0 |
| E(S2) SA-CASSCF / eV | 5.587 |
| E(T1) SA-CASSCF / eV | 3.305 |
| E(T2) SA-CASSCF / eV | 3.873 |
| f(S1) SA-CASSCF | 1.11e-07 |
| f(S2) SA-CASSCF | 0.916824292 |
| E(S1) SC-NEVPT2 / eV | 4.18 |
| E(S2) SC-NEVPT2 / eV | 4.192 |
| E(T1) SC-NEVPT2 / eV | 3.125 |
| E(T2) SC-NEVPT2 / eV | 4.116 |
| f(S1) SC-NEVPT2 | 1.16e-07 |
| f(S2) SC-NEVPT2 | 0.685869846 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUPPUQ |
| SMILES | CNC(=S)NN=Cc1ccc(cc1)N(C)C |
| InChI | InChI=1S/C11H16N4S/c1-12-11(16)14-13-8-9-4-6-10(7-5-9)15(2)3/h4-8H,1-3H3,(H2,12,14,16) |
| Molecular Formula | C11 H16 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUPPUQ&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* |