Published April 29, 2026
| Version v1.0
Dataset
Open
TIGPUW
Description
Excited state energies, ORCA output file and optimised ground state geometry of TIGPUW. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jccs.201200082 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.191 |
| E(S2) SA-CASSCF / eV | 5.381 |
| E(T1) SA-CASSCF / eV | 3.009 |
| E(T2) SA-CASSCF / eV | 3.308 |
| f(S1) SA-CASSCF | 3.7e-06 |
| f(S2) SA-CASSCF | 0.65082138 |
| E(S1) SC-NEVPT2 / eV | 3.195 |
| E(S2) SC-NEVPT2 / eV | 4.317 |
| E(T1) SC-NEVPT2 / eV | 3.091 |
| E(T2) SC-NEVPT2 / eV | 3.32 |
| f(S1) SC-NEVPT2 | 3.7e-06 |
| f(S2) SC-NEVPT2 | 0.522147622 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | TIGPUW |
| SMILES | CCN1C(=O)C(=C(O- )N(CC)C1=S)C1c2ccccn+ 2C(c2ccccn2)C21C(=O)N(CC)C(=S)N(CC)C2=O |
| InChI | InChI=1S/C28H30N6O4S2/c1-5-30-22(35)19(23(36)31(6-2)26(30)39)20-18-14-10-12-16-34(18)21(17-13-9-11-15-29-17)28(20)24(37)32(7-3)27(40)33(8-4)25(28)38/h9-16,20-21H,5-8H2,1-4H3 |
| Molecular Formula | C28 H30 N6 O4 S2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TIGPUW&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* |