Published April 29, 2026
| Version v1.0
Dataset
Open
FUPDIF
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUPDIF. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(231.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7bd651407f4f36f8c374b45110d00bb7
|
231.0 MB | Download |
|
md5:ccaae478023e80506e50f0ab5ee0c506
|
4.9 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1002/aelm.201500072 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.185 |
| E(S2) SA-CASSCF / eV | 4.534 |
| E(T1) SA-CASSCF / eV | 1.813 |
| E(T2) SA-CASSCF / eV | 3.077 |
| f(S1) SA-CASSCF | 1.45e-07 |
| f(S2) SA-CASSCF | 8.43e-06 |
| E(S1) SC-NEVPT2 / eV | 3.282 |
| E(S2) SC-NEVPT2 / eV | 3.747 |
| E(T1) SC-NEVPT2 / eV | 1.713 |
| E(T2) SC-NEVPT2 / eV | 2.714 |
| f(S1) SC-NEVPT2 | 1.14e-07 |
| f(S2) SC-NEVPT2 | 6.97e-06 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUPDIF |
| SMILES | CC(C)Si (C#CC1=C2Oc3cc(cc(C#N)c3N=C2C(=C2Oc3cc(cc(C#N)c3N=C12)C#N)C#CSi (C(C)C)(C(C)C)C(C)C)C#N)(C(C)C)C(C)C |
| InChI | InChI=1S/C44H46N6O2Si2/c1-25(2)53(26(3)4,27(5)6)15-13-35-41-44(52-38-20-32(22-46)17-33(23-47)39(38)49-41)36(14-16-54(28(7)8,29(9)10)30(11)12)42-43(35)51-37-19-31(21-45)18-34(24-48)40(37)50-42/h17-20,25-30H,1-12H3 |
| Molecular Formula | C44 H46 N6 O2 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUPDIF&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* |