Published April 29, 2026
| Version v1.0
Dataset
Open
OHICAJ01
Description
Excited state energies, ORCA output file and optimised ground state geometry of OHICAJ01. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(170.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:d4c224287e5ded88e023d2ac03727d2d
|
170.8 MB | Download |
|
md5:133d400f1871c2b7600d21fe0cbbc5a8
|
4.1 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo5003714 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.984 |
| E(S2) SA-CASSCF / eV | 6.273 |
| E(T1) SA-CASSCF / eV | 4.132 |
| E(T2) SA-CASSCF / eV | 4.298 |
| f(S1) SA-CASSCF | 0.375430191 |
| f(S2) SA-CASSCF | 0.929164343 |
| E(S1) SC-NEVPT2 / eV | 3.659 |
| E(S2) SC-NEVPT2 / eV | 3.661 |
| E(T1) SC-NEVPT2 / eV | 3.871 |
| E(T2) SC-NEVPT2 / eV | 4.273 |
| f(S1) SC-NEVPT2 | 0.22956973 |
| f(S2) SC-NEVPT2 | 0.54229771 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | OHICAJ01 |
| SMILES | CN1c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc(n2)N(C)c2cccc1n2 |
| InChI | InChI=1S/C36H36N12/c1-43-25-13-7-15-27(37-25)44(2)29-17-9-19-31(39-29)46(4)33-21-11-23-35(41-33)48(6)36-24-12-22-34(42-36)47(5)32-20-10-18-30(40-32)45(3)28-16-8-14-26(43)38-28/h7-24H,1-6H3 |
| Molecular Formula | C36 H36 N12 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OHICAJ01&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* |