Published April 29, 2026
| Version v1.0
Dataset
Open
GAQDUZ
Description
Excited state energies, ORCA output file and optimised ground state geometry of GAQDUZ. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(138.1 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:7dc98926489dbe4016cbbdfa0b12cc44
|
138.1 MB | Download |
|
md5:d1a247679909935a8860a47ce7efdfbc
|
3.8 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S1600536811055760 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.051 |
| E(S2) SA-CASSCF / eV | 5.213 |
| E(T1) SA-CASSCF / eV | 3.578 |
| E(T2) SA-CASSCF / eV | 3.648 |
| f(S1) SA-CASSCF | 8.7e-05 |
| f(S2) SA-CASSCF | 0.012438846 |
| E(S1) SC-NEVPT2 / eV | 3.399 |
| E(S2) SC-NEVPT2 / eV | 4.738 |
| E(T1) SC-NEVPT2 / eV | 3.196 |
| E(T2) SC-NEVPT2 / eV | 3.459 |
| f(S1) SC-NEVPT2 | 7.3e-05 |
| f(S2) SC-NEVPT2 | 0.011305551 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | GAQDUZ |
| SMILES | CCOC(=O)C1C(C2CCCN2C21C(=O)c1cccc3cccc2c13)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12 |
| InChI | InChI=1S/C32H37NO8/c1-6-36-28(35)22-21(23-24-25(39-30(2,3)38-24)26-29(37-23)41-31(4,5)40-26)19-14-9-15-33(19)32(22)18-13-8-11-16-10-7-12-17(20(16)18)27(32)34/h7-8,10-13,19,21-26,29H,6,9,14-15H2,1-5H3 |
| Molecular Formula | C32 H37 N1 O8 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GAQDUZ&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* |