Published April 29, 2026
| Version v1.0
Dataset
Open
RUTYOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of RUTYOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(155.5 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:bb9aba6b47f68869c820915c78d9e794
|
155.5 MB | Download |
|
md5:2d6bcf0753862ade1612935612a289f1
|
4.3 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1021/jo9707186 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 3.132 |
| E(S2) SA-CASSCF / eV | 5.442 |
| E(T1) SA-CASSCF / eV | 3.011 |
| E(T2) SA-CASSCF / eV | 4.109 |
| f(S1) SA-CASSCF | 0.014874647 |
| f(S2) SA-CASSCF | 0.096747635 |
| E(S1) SC-NEVPT2 / eV | 2.774 |
| E(S2) SC-NEVPT2 / eV | 3.581 |
| E(T1) SC-NEVPT2 / eV | 2.736 |
| E(T2) SC-NEVPT2 / eV | 4.025 |
| f(S1) SC-NEVPT2 | 0.013171112 |
| f(S2) SC-NEVPT2 | 0.063669279 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | RUTYOU |
| SMILES | CN(C)C1=CP(P1c1ccccc1)(C(=CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=C(Si (C)(C)C)Si (C)(C)C |
| InChI | InChI=1S/C29H49NO4P2Si2/c1-28(2,3)33-25(31)20-23(26(32)34-29(4,5)6)36(27(37(9,10)11)38(12,13)14)21-24(30(7)8)35(36)22-18-16-15-17-19-22/h15-21H,1-14H3 |
| Molecular Formula | C29 H49 N1 O4 P2 Si2 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUTYOU&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* |