Published April 29, 2026
| Version v1.0
Dataset
Open
XAVHOT02
Description
Excited state energies, ORCA output file and optimised ground state geometry of XAVHOT02. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acsami.5b01172 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.415 |
| E(S2) SA-CASSCF / eV | 4.051 |
| E(T1) SA-CASSCF / eV | 1.464 |
| E(T2) SA-CASSCF / eV | 2.97 |
| f(S1) SA-CASSCF | 0.293512012 |
| f(S2) SA-CASSCF | 0.0 |
| E(S1) SC-NEVPT2 / eV | 1.696 |
| E(S2) SC-NEVPT2 / eV | 2.867 |
| E(T1) SC-NEVPT2 / eV | 1.047 |
| E(T2) SC-NEVPT2 / eV | 2.514 |
| f(S1) SC-NEVPT2 | 0.145766287 |
| f(S2) SC-NEVPT2 | 0.0 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | XAVHOT02 |
| SMILES | CC(C)Si (C#Cc1c2nc3ccccc3nc2c(C#CSi (C(C)C)(C(C)C)C(C)C)c2nc3ccccc3nc12)(C(C)C)C(C)C |
| InChI | InChI=1S/C40H50N4Si2/c1-25(2)45(26(3)4,27(5)6)23-21-31-37-39(43-35-19-15-13-17-33(35)41-37)32(22-24-46(28(7)8,29(9)10)30(11)12)40-38(31)42-34-18-14-16-20-36(34)44-40/h13-20,25-30H,1-12H3 |
| Molecular Formula | C40 H50 N4 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XAVHOT02&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* |