Published April 29, 2026
| Version v1.0
Dataset
Open
IZOCOR01
Description
Excited state energies, ORCA output file and optimised ground state geometry of IZOCOR01. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.joc.6b01448 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.823 |
| E(S2) SA-CASSCF / eV | 5.695 |
| E(T1) SA-CASSCF / eV | 4.334 |
| E(T2) SA-CASSCF / eV | 4.517 |
| f(S1) SA-CASSCF | 0.001181079 |
| f(S2) SA-CASSCF | 0.002337472 |
| E(S1) SC-NEVPT2 / eV | 3.809 |
| E(S2) SC-NEVPT2 / eV | 4.093 |
| E(T1) SC-NEVPT2 / eV | 3.808 |
| E(T2) SC-NEVPT2 / eV | 4.044 |
| f(S1) SC-NEVPT2 | 0.000932824 |
| f(S2) SC-NEVPT2 | 0.001680111 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IZOCOR01 |
| SMILES | CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(N(C)c3cccc1n3)c2N1C(=O)c2ccccc2S1(=O)=O |
| InChI | InChI=1S/C32H28N8O3S/c1-36-22-12-7-13-23(31(22)40-32(41)21-11-5-6-14-24(21)44(40,42)43)37(2)26-16-9-18-28(34-26)39(4)30-20-10-19-29(35-30)38(3)27-17-8-15-25(36)33-27/h5-20H,1-4H3 |
| Molecular Formula | C32 H28 N8 O3 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IZOCOR01&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* |