Published April 29, 2026
| Version v1.0
Dataset
Open
GEZSAH
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEZSAH. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1039/C3CP50757B (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.534 |
| E(S2) SA-CASSCF / eV | 6.587 |
| E(T1) SA-CASSCF / eV | 3.8 |
| E(T2) SA-CASSCF / eV | 3.956 |
| f(S1) SA-CASSCF | 0.002872111 |
| f(S2) SA-CASSCF | 0.537871724 |
| E(S1) SC-NEVPT2 / eV | 3.097 |
| E(S2) SC-NEVPT2 / eV | 4.386 |
| E(T1) SC-NEVPT2 / eV | 3.216 |
| E(T2) SC-NEVPT2 / eV | 3.58 |
| f(S1) SC-NEVPT2 | 0.001961567 |
| f(S2) SC-NEVPT2 | 0.358124838 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEZSAH |
| SMILES | CC(C)(C)c1ccc(cc1)C1=NC(=C(N1C1(N=C(c2ccccc2)C(=N1)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C50H46N4/c1-48(2,3)40-29-27-39(28-30-40)47-51-45(37-23-15-9-16-24-37)46(38-25-17-10-18-26-38)54(47)50(42-33-31-41(32-34-42)49(4,5)6)52-43(35-19-11-7-12-20-35)44(53-50)36-21-13-8-14-22-36/h7-34H,1-6H3 |
| Molecular Formula | C50 H46 N4 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEZSAH&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* |