Published April 29, 2026
| Version v1.0
Dataset
Open
ITIRIN
Description
Excited state energies, ORCA output file and optimised ground state geometry of ITIRIN. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(93.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:a2ca36584eee3b579cd8cfe337a5e00f
|
93.7 MB | Download |
|
md5:47e34161befe6a09347101abb7b8d59a
|
3.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1039/c1cc11737h (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.132 |
| E(S2) SA-CASSCF / eV | 5.489 |
| E(T1) SA-CASSCF / eV | 4.945 |
| E(T2) SA-CASSCF / eV | 4.946 |
| f(S1) SA-CASSCF | 2.68e-05 |
| f(S2) SA-CASSCF | 1.6e-08 |
| E(S1) SC-NEVPT2 / eV | 3.239 |
| E(S2) SC-NEVPT2 / eV | 3.495 |
| E(T1) SC-NEVPT2 / eV | 3.246 |
| E(T2) SC-NEVPT2 / eV | 4.208 |
| f(S1) SC-NEVPT2 | 1.69e-05 |
| f(S2) SC-NEVPT2 | 1e-08 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ITIRIN |
| SMILES | CC(C)c1cccc(C(C)C)c1N1C=CN(C1=C)c1c(cccc1C(C)C)C(C)C |
| InChI | InChI=1S/C28H38N2/c1-18(2)23-12-10-13-24(19(3)4)27(23)29-16-17-30(22(29)9)28-25(20(5)6)14-11-15-26(28)21(7)8/h10-21H,9H2,1-8H3 |
| Molecular Formula | C28 H38 N2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ITIRIN&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* |