Published April 29, 2026
| Version v1.0
Dataset
Open
NAMQIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of NAMQIE. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jorganchem.2017.03.023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.355 |
| E(S2) SA-CASSCF / eV | 5.605 |
| E(T1) SA-CASSCF / eV | 3.153 |
| E(T2) SA-CASSCF / eV | 4.11 |
| f(S1) SA-CASSCF | 0.113572073 |
| f(S2) SA-CASSCF | 1.146972052 |
| E(S1) SC-NEVPT2 / eV | 4.041 |
| E(S2) SC-NEVPT2 / eV | 4.903 |
| E(T1) SC-NEVPT2 / eV | 3.063 |
| E(T2) SC-NEVPT2 / eV | 4.023 |
| f(S1) SC-NEVPT2 | 0.103980156 |
| f(S2) SC-NEVPT2 | 0.826900753 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NAMQIE |
| SMILES | CCN(CC)c1ccc(C=NNC(N)=S)c(O)c1 |
| InChI | InChI=1S/C12H18N4OS/c1-3-16(4-2)10-6-5-9(11(17)7-10)8-14-15-12(13)18/h5-8,17H,3-4H2,1-2H3,(H3,13,15,18) |
| Molecular Formula | C12 H18 N4 O1 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NAMQIE&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* |