Published April 29, 2026
| Version v1.0
Dataset
Open
MELVUV
Description
Excited state energies, ORCA output file and optimised ground state geometry of MELVUV. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(30.6 MB)
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md5:2c05ffedf2a6d8e81c55211f51d13cd9
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536806026274 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 6.084 |
| E(S2) SA-CASSCF / eV | 6.418 |
| E(T1) SA-CASSCF / eV | 3.765 |
| E(T2) SA-CASSCF / eV | 4.802 |
| f(S1) SA-CASSCF | 0.370408829 |
| f(S2) SA-CASSCF | 0.629657047 |
| E(S1) SC-NEVPT2 / eV | 4.46 |
| E(S2) SC-NEVPT2 / eV | 5.004 |
| E(T1) SC-NEVPT2 / eV | 3.698 |
| E(T2) SC-NEVPT2 / eV | 4.542 |
| f(S1) SC-NEVPT2 | 0.304623875 |
| f(S2) SC-NEVPT2 | 0.437598672 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | MELVUV |
| SMILES | CN(C)c1ccc(cc1)C=NNC(=O)c1cnccn1 |
| InChI | InChI=1S/C14H15N5O/c1-19(2)12-5-3-11(4-6-12)9-17-18-14(20)13-10-15-7-8-16-13/h3-10H,1-2H3,(H,18,20) |
| Molecular Formula | C14 H15 N5 O1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=MELVUV&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* |