Published April 29, 2026
| Version v1.0
Dataset
Open
ZAGMID
Description
Excited state energies, ORCA output file and optimised ground state geometry of ZAGMID. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja00130a023 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.878 |
| E(S2) SA-CASSCF / eV | 5.608 |
| E(T1) SA-CASSCF / eV | 3.606 |
| E(T2) SA-CASSCF / eV | 4.356 |
| f(S1) SA-CASSCF | 0.028899472 |
| f(S2) SA-CASSCF | 0.025806744 |
| E(S1) SC-NEVPT2 / eV | 3.389 |
| E(S2) SC-NEVPT2 / eV | 4.861 |
| E(T1) SC-NEVPT2 / eV | 3.305 |
| E(T2) SC-NEVPT2 / eV | 4.141 |
| f(S1) SC-NEVPT2 | 0.025255078 |
| f(S2) SC-NEVPT2 | 0.022369971 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ZAGMID |
| SMILES | CC(C)(C)c1cc(c(N=C=C2C(=O)ON=C2C(C)(C)C)c(c1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C26H38N2O2/c1-23(2,3)16-13-18(24(4,5)6)20(19(14-16)25(7,8)9)27-15-17-21(26(10,11)12)28-30-22(17)29/h13-14H,1-12H3 |
| Molecular Formula | C26 H38 N2 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZAGMID&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* |