Published April 29, 2026
| Version v1.0
Dataset
Open
FUPGII
Description
Excited state energies, ORCA output file and optimised ground state geometry of FUPGII. Full dataset available here: BenchmarkSet1500.csv.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/anie.201503783 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.988 |
| E(S2) SA-CASSCF / eV | 3.664 |
| E(T1) SA-CASSCF / eV | 1.355 |
| E(T2) SA-CASSCF / eV | 2.107 |
| f(S1) SA-CASSCF | 0.0 |
| f(S2) SA-CASSCF | 0.09395352 |
| E(S1) SC-NEVPT2 / eV | 2.081 |
| E(S2) SC-NEVPT2 / eV | 3.104 |
| E(T1) SC-NEVPT2 / eV | 1.307 |
| E(T2) SC-NEVPT2 / eV | 1.754 |
| f(S1) SC-NEVPT2 | 0.0 |
| f(S2) SC-NEVPT2 | 0.079593548 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | FUPGII |
| SMILES | CC(C)(C)c1ccc2c(c1)c1c3ccccc3c3c4ccc(cc4c4c5ccccc5c2c1c34)C(C)(C)C |
| InChI | InChI=1S/C38H32/c1-37(2,3)21-15-17-27-29(19-21)33-25-13-9-7-11-23(25)32-28-18-16-22(38(4,5)6)20-30(28)34-26-14-10-8-12-24(26)31(27)35(33)36(32)34/h7-20H,1-6H3 |
| Molecular Formula | C38 H32 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FUPGII&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* |