Published April 29, 2026
| Version v1.0
Dataset
Open
GEMDAG
Description
Excited state energies, ORCA output file and optimised ground state geometry of GEMDAG. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.organomet.7b00819 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.9 |
| E(S2) SA-CASSCF / eV | 5.099 |
| E(T1) SA-CASSCF / eV | 3.878 |
| E(T2) SA-CASSCF / eV | 4.273 |
| f(S1) SA-CASSCF | 0.004187988 |
| f(S2) SA-CASSCF | 0.111366335 |
| E(S1) SC-NEVPT2 / eV | 3.264 |
| E(S2) SC-NEVPT2 / eV | 4.36 |
| E(T1) SC-NEVPT2 / eV | 3.252 |
| E(T2) SC-NEVPT2 / eV | 4.028 |
| f(S1) SC-NEVPT2 | 0.003504226 |
| f(S2) SC-NEVPT2 | 0.09522718 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GEMDAG |
| SMILES | Cc1cc(C)c(P(C2C(B(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C3c4ccccc4C2c2ccccc32)c2c(C)cc(C)cc2C)c(C)c1 |
| InChI | InChI=1S/C46H34BF10P/c1-19-15-21(3)44(22(4)16-19)58(45-23(5)17-20(2)18-24(45)6)46-30-27-13-9-7-11-25(27)29(26-12-8-10-14-28(26)30)31(46)47(32-34(48)38(52)42(56)39(53)35(32)49)33-36(50)40(54)43(57)41(55)37(33)51/h7-18,29-31,46H,1-6H3 |
| Molecular Formula | C46 H34 B1 F10 P1 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEMDAG&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* |