Published April 29, 2026
| Version v1.0
Dataset
Open
NEHBAD
Description
Excited state energies, ORCA output file and optimised ground state geometry of NEHBAD. Full dataset available here: BenchmarkSet1500.csv.
Files
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(60.0 MB)
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/0008-6215(96)00061-4 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.737 |
| E(S2) SA-CASSCF / eV | 7.876 |
| E(T1) SA-CASSCF / eV | 5.262 |
| E(T2) SA-CASSCF / eV | 6.823 |
| f(S1) SA-CASSCF | 0.025798371 |
| f(S2) SA-CASSCF | 0.581449984 |
| E(S1) SC-NEVPT2 / eV | 7.013 |
| E(S2) SC-NEVPT2 / eV | 7.329 |
| E(T1) SC-NEVPT2 / eV | 5.306 |
| E(T2) SC-NEVPT2 / eV | 7.068 |
| f(S1) SC-NEVPT2 | 0.026855263 |
| f(S2) SC-NEVPT2 | 0.541066306 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | NEHBAD |
| SMILES | CC1(C)OC2OC(CNH2+ CC(=O)NCC(=O)O- )C3OC(C)(C)OC3C2O1 |
| InChI | InChI=1S/C16H26N2O8/c1-15(2)23-11-8(5-17-6-9(19)18-7-10(20)21)22-14-13(12(11)24-15)25-16(3,4)26-14/h8,11-14,17H,5-7H2,1-4H3,(H,18,19)(H,20,21) |
| Molecular Formula | C16 H26 N2 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEHBAD&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* |