Published April 29, 2026
| Version v1.0
Dataset
Open
MUMZEB
Description
Excited state energies, ORCA output file and optimised ground state geometry of MUMZEB. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejoc.201500469 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.816 |
| E(S2) SA-CASSCF / eV | 7.6 |
| E(T1) SA-CASSCF / eV | 3.74 |
| E(T2) SA-CASSCF / eV | 4.804 |
| f(S1) SA-CASSCF | 0.004799228 |
| f(S2) SA-CASSCF | 0.036527832 |
| E(S1) SC-NEVPT2 / eV | 5.18 |
| E(S2) SC-NEVPT2 / eV | 6.643 |
| E(T1) SC-NEVPT2 / eV | 4.314 |
| E(T2) SC-NEVPT2 / eV | 4.79 |
| f(S1) SC-NEVPT2 | 0.005162631 |
| f(S2) SC-NEVPT2 | 0.031928637 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MUMZEB |
| SMILES | COc1ccc(cc1)C1CC(O)(N2N=CNC2=NH+ 1)C(=O)O- |
| InChI | InChI=1S/C13H14N4O4/c1-21-9-4-2-8(3-5-9)10-6-13(20,11(18)19)17-12(16-10)14-7-15-17/h2-5,7,10,20H,6H2,1H3,(H,18,19)(H,14,15,16) |
| Molecular Formula | C13 H14 N4 O4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MUMZEB&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* |