Published April 29, 2026
| Version v1.0
Dataset
Open
LIBMUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of LIBMUF. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.saa.2006.05.006 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.206 |
| E(S2) SA-CASSCF / eV | 6.117 |
| E(T1) SA-CASSCF / eV | 3.947 |
| E(T2) SA-CASSCF / eV | 4.261 |
| f(S1) SA-CASSCF | 0.077698745 |
| f(S2) SA-CASSCF | 0.501452917 |
| E(S1) SC-NEVPT2 / eV | 4.506 |
| E(S2) SC-NEVPT2 / eV | 4.721 |
| E(T1) SC-NEVPT2 / eV | 3.609 |
| E(T2) SC-NEVPT2 / eV | 4.081 |
| f(S1) SC-NEVPT2 | 0.067255726 |
| f(S2) SC-NEVPT2 | 0.387020105 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LIBMUF |
| SMILES | COc1ccc(C(C)=NNC(=O)c2ccc(cc2)N(=O)=O)c(O)c1 |
| InChI | InChI=1S/C16H15N3O5/c1-10(14-8-7-13(24-2)9-15(14)20)17-18-16(21)11-3-5-12(6-4-11)19(22)23/h3-9,20H,1-2H3,(H,18,21) |
| Molecular Formula | C16 H15 N3 O5 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIBMUF&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* |