Published April 29, 2026
| Version v1.0
Dataset
Open
ENIZOR
Description
Excited state energies, ORCA output file and optimised ground state geometry of ENIZOR. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270111002836 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.791 |
| E(S2) SA-CASSCF / eV | 5.899 |
| E(T1) SA-CASSCF / eV | 3.297 |
| E(T2) SA-CASSCF / eV | 4.148 |
| f(S1) SA-CASSCF | 0.023117673 |
| f(S2) SA-CASSCF | 1.141250323 |
| E(S1) SC-NEVPT2 / eV | 3.703 |
| E(S2) SC-NEVPT2 / eV | 4.169 |
| E(T1) SC-NEVPT2 / eV | 3.114 |
| E(T2) SC-NEVPT2 / eV | 3.897 |
| f(S1) SC-NEVPT2 | 0.020120036 |
| f(S2) SC-NEVPT2 | 0.716434028 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ENIZOR |
| SMILES | CC1(C)OC2(Oc3c(ccc(O)c3C=NNC(=S)NCc3ccccc3)C=C2)c2ccccc12 |
| InChI | InChI=1S/C27H25N3O3S/c1-26(2)21-10-6-7-11-22(21)27(33-26)15-14-19-12-13-23(31)20(24(19)32-27)17-29-30-25(34)28-16-18-8-4-3-5-9-18/h3-15,17,31H,16H2,1-2H3,(H2,28,30,34) |
| Molecular Formula | C27 H25 N3 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ENIZOR&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* |