Published April 29, 2026
| Version v1.0
Dataset
Open
PIGWUY
Description
Excited state energies, ORCA output file and optimised ground state geometry of PIGWUY. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(163.3 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:befd6860d593f3652a836538612ce54f
|
163.3 MB | Download |
|
md5:60b5013aeafe348c2cfcc685a93b3a95
|
4.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1055/s-2007-984897 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 2.891 |
| E(S2) SA-CASSCF / eV | 3.687 |
| E(T1) SA-CASSCF / eV | 1.209 |
| E(T2) SA-CASSCF / eV | 2.431 |
| f(S1) SA-CASSCF | 0.006720517 |
| f(S2) SA-CASSCF | 0.317476402 |
| E(S1) SC-NEVPT2 / eV | 1.689 |
| E(S2) SC-NEVPT2 / eV | 2.48 |
| E(T1) SC-NEVPT2 / eV | 1.029 |
| E(T2) SC-NEVPT2 / eV | 2.217 |
| f(S1) SC-NEVPT2 | 0.005764893 |
| f(S2) SC-NEVPT2 | 0.145444965 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | PIGWUY |
| SMILES | CC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)=C1c2cccc3cccc(c23)C1=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C |
| InChI | InChI=1S/C40H46O2/c1-37(2,3)28-19-24(20-29(35(28)41)38(4,5)6)33-26-17-13-15-23-16-14-18-27(32(23)26)34(33)25-21-30(39(7,8)9)36(42)31(22-25)40(10,11)12/h13-22H,1-12H3 |
| Molecular Formula | C40 H46 O2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=PIGWUY&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* |