Published April 29, 2026
| Version v1.0
Dataset
Open
HOTNIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of HOTNIN. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/S0040-4039(99)01681-0 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.197 |
| E(S2) SA-CASSCF / eV | 5.026 |
| E(T1) SA-CASSCF / eV | 3.53 |
| E(T2) SA-CASSCF / eV | 3.724 |
| f(S1) SA-CASSCF | 3.78e-05 |
| f(S2) SA-CASSCF | 0.638511724 |
| E(S1) SC-NEVPT2 / eV | 4.047 |
| E(S2) SC-NEVPT2 / eV | 4.324 |
| E(T1) SC-NEVPT2 / eV | 3.279 |
| E(T2) SC-NEVPT2 / eV | 3.655 |
| f(S1) SC-NEVPT2 | 3.89e-05 |
| f(S2) SC-NEVPT2 | 0.514220354 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HOTNIN |
| SMILES | CCOC(=O)C(=O)C(=CNC1=NOC(=C1NC)C(=O)OC)C(=O)OCC |
| InChI | InChI=1S/C15H19N3O8/c1-5-24-13(20)8(10(19)14(21)25-6-2)7-17-12-9(16-3)11(26-18-12)15(22)23-4/h7,16H,5-6H2,1-4H3,(H,17,18) |
| Molecular Formula | C15 H19 N3 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HOTNIN&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* |