Published April 29, 2026
| Version v1.0
Dataset
Open
GITJIE
Description
Excited state energies, ORCA output file and optimised ground state geometry of GITJIE. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/ejic.201301427 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.21 |
| E(S2) SA-CASSCF / eV | 3.316 |
| E(T1) SA-CASSCF / eV | 3.133 |
| E(T2) SA-CASSCF / eV | 3.229 |
| f(S1) SA-CASSCF | 0.035018787 |
| f(S2) SA-CASSCF | 0.004589036 |
| E(S1) SC-NEVPT2 / eV | 4.101 |
| E(S2) SC-NEVPT2 / eV | 4.158 |
| E(T1) SC-NEVPT2 / eV | 4.049 |
| E(T2) SC-NEVPT2 / eV | 4.093 |
| f(S1) SC-NEVPT2 | 0.044747676 |
| f(S2) SC-NEVPT2 | 0.005755146 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GITJIE |
| SMILES | CC(P(=O)(c1ccccc1)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C32H28OP2/c1-27(35(33,31-23-13-5-14-24-31)32-25-15-6-16-26-32)34(28-17-7-2-8-18-28,29-19-9-3-10-20-29)30-21-11-4-12-22-30/h2-26H,1H3 |
| Molecular Formula | C32 H28 O1 P2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GITJIE&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* |