Published April 29, 2026
| Version v1.0
Dataset
Open
TUGMEP
Description
Excited state energies, ORCA output file and optimised ground state geometry of TUGMEP. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1080/15533174.2013.862692 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.921 |
| E(S2) SA-CASSCF / eV | 5.495 |
| E(T1) SA-CASSCF / eV | 3.266 |
| E(T2) SA-CASSCF / eV | 3.799 |
| f(S1) SA-CASSCF | 2.39e-05 |
| f(S2) SA-CASSCF | 0.798369374 |
| E(S1) SC-NEVPT2 / eV | 4.113 |
| E(S2) SC-NEVPT2 / eV | 4.187 |
| E(T1) SC-NEVPT2 / eV | 3.137 |
| E(T2) SC-NEVPT2 / eV | 4.044 |
| f(S1) SC-NEVPT2 | 2.51e-05 |
| f(S2) SC-NEVPT2 | 0.608290639 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TUGMEP |
| SMILES | NC(=S)NN=Cc1ccc(cc1)N(CCCl)CCCl |
| InChI | InChI=1S/C12H16Cl2N4S/c13-5-7-18(8-6-14)11-3-1-10(2-4-11)9-16-17-12(15)19/h1-4,9H,5-8H2,(H3,15,17,19) |
| Molecular Formula | C12 H16 Cl2 N4 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TUGMEP&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* |