Published April 29, 2026
| Version v1.0
Dataset
Open
KULREP
Description
Excited state energies, ORCA output file and optimised ground state geometry of KULREP. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2009.05.021 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.058 |
| E(S2) SA-CASSCF / eV | 6.195 |
| E(T1) SA-CASSCF / eV | 3.206 |
| E(T2) SA-CASSCF / eV | 4.125 |
| f(S1) SA-CASSCF | 0.379413574 |
| f(S2) SA-CASSCF | 2e-09 |
| E(S1) SC-NEVPT2 / eV | 3.98 |
| E(S2) SC-NEVPT2 / eV | 5.514 |
| E(T1) SC-NEVPT2 / eV | 2.944 |
| E(T2) SC-NEVPT2 / eV | 3.931 |
| f(S1) SC-NEVPT2 | 0.249250057 |
| f(S2) SC-NEVPT2 | 2e-09 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | KULREP |
| SMILES | CCC(=O)N(C)N=Cc1cnc(C=NN(C)C(=O)CC)cn1 |
| InChI | InChI=1S/C14H20N6O2/c1-5-13(21)19(3)17-9-11-7-16-12(8-15-11)10-18-20(4)14(22)6-2/h7-10H,5-6H2,1-4H3 |
| Molecular Formula | C14 H20 N6 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KULREP&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* |