Published April 29, 2026
| Version v1.0
Dataset
Open
HUQBEA
Description
Excited state energies, ORCA output file and optimised ground state geometry of HUQBEA. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/ja0281986 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.306 |
| E(S2) SA-CASSCF / eV | 6.073 |
| E(T1) SA-CASSCF / eV | 4.24 |
| E(T2) SA-CASSCF / eV | 4.764 |
| f(S1) SA-CASSCF | 0.022124093 |
| f(S2) SA-CASSCF | 0.010285112 |
| E(S1) SC-NEVPT2 / eV | 3.887 |
| E(S2) SC-NEVPT2 / eV | 5.884 |
| E(T1) SC-NEVPT2 / eV | 3.951 |
| E(T2) SC-NEVPT2 / eV | 4.336 |
| f(S1) SC-NEVPT2 | 0.01621012 |
| f(S2) SC-NEVPT2 | 0.009965266 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | HUQBEA |
| SMILES | CC(C)N(C(C)C)P1(=S)C(c2ccccc2C(F)(F)F)P(=C1c1ccccc1C(F)(F)F)(N(C(C)C)C(C)C)N(C(C)C)C(C)C |
| InChI | InChI=1S/C34H51F6N3P2S/c1-21(2)41(22(3)4)44(42(23(5)6)24(7)8)31(27-17-13-15-19-29(27)33(35,36)37)45(46,43(25(9)10)26(11)12)32(44)28-18-14-16-20-30(28)34(38,39)40/h13-26,31H,1-12H3 |
| Molecular Formula | C34 H51 F6 N3 P2 S1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUQBEA&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* |