Published April 29, 2026
| Version v1.0
Dataset
Open
IFASUF
Description
Excited state energies, ORCA output file and optimised ground state geometry of IFASUF. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja400338e (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.132 |
| E(S2) SA-CASSCF / eV | 5.478 |
| E(T1) SA-CASSCF / eV | 4.073 |
| E(T2) SA-CASSCF / eV | 4.189 |
| f(S1) SA-CASSCF | 0.00205631 |
| f(S2) SA-CASSCF | 0.309697737 |
| E(S1) SC-NEVPT2 / eV | 3.123 |
| E(S2) SC-NEVPT2 / eV | 4.848 |
| E(T1) SC-NEVPT2 / eV | 3.298 |
| E(T2) SC-NEVPT2 / eV | 3.695 |
| f(S1) SC-NEVPT2 | 0.001554433 |
| f(S2) SC-NEVPT2 | 0.274074522 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | IFASUF |
| SMILES | Cc1cc(C)c(P(C2C3CCC(C3)C2B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(C)cc(C)cc2C)c(C)c1 |
| InChI | InChI=1S/C37H32BF10P/c1-14-9-16(3)35(17(4)10-14)49(36-18(5)11-15(2)12-19(36)6)37-21-8-7-20(13-21)22(37)38(23-25(39)29(43)33(47)30(44)26(23)40)24-27(41)31(45)34(48)32(46)28(24)42/h9-12,20-22,37H,7-8,13H2,1-6H3 |
| Molecular Formula | C37 H32 B1 F10 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IFASUF&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* |