Published April 29, 2026
| Version v1.0
Dataset
Open
NUGPAI
Description
Excited state energies, ORCA output file and optimised ground state geometry of NUGPAI. Full dataset available here: BenchmarkSet1500.csv.
Files
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(48.6 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.molstruc.2015.04.017 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.232 |
| E(S2) SA-CASSCF / eV | 3.761 |
| E(T1) SA-CASSCF / eV | 1.966 |
| E(T2) SA-CASSCF / eV | 2.487 |
| f(S1) SA-CASSCF | 0.000251036 |
| f(S2) SA-CASSCF | 1.568611164 |
| E(S1) SC-NEVPT2 / eV | 2.511 |
| E(S2) SC-NEVPT2 / eV | 2.652 |
| E(T1) SC-NEVPT2 / eV | 1.705 |
| E(T2) SC-NEVPT2 / eV | 2.186 |
| f(S1) SC-NEVPT2 | 0.00020594 |
| f(S2) SC-NEVPT2 | 1.047222897 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NUGPAI |
| SMILES | CCN(CCO)c1ccc(cc1)N=NC1=C2C=C(C=CC2=NS1)N(=O)=O |
| InChI | InChI=1S/C17H17N5O3S/c1-2-21(9-10-23)13-5-3-12(4-6-13)18-19-17-15-11-14(22(24)25)7-8-16(15)20-26-17/h3-8,11,23H,2,9-10H2,1H3 |
| Molecular Formula | C17 H17 N5 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NUGPAI&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* |