periselectivity
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-191
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-191
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | DMA_C1_35_TS1_MN15_def2SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.03998622; Eh | ||
![]() | DMA_C5_35_TS2_MN15_def2SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.03998622; Eh | ||
![]() | DMA_C1_3_5_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.02450493; Eh | ||
![]() | DMA_C5_3_5_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.03998622; Eh | ||
![]() | NH2_C2-C6_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1601.89928747; Eh | ||
![]() | OCH3_C2_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1605.67946941; Eh | ||
![]() | DMA_C3_35_INT_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.09110525; Eh | ||
![]() | DMA_C7_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.11837676; Eh | ||
![]() | DMA_C8_35_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.03930585; Eh | ||
![]() | SCH3_C2_35_reactant_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1928.56331098; Eh | ||
![]() | SH_C2-C5_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -2287.27065037; Eh | ||
![]() | OCH3_C2_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1605.71734159; Eh | ||
![]() | DMA_C6_33_TS_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.04951088; Eh | ||
![]() | Parent_35_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevA.03 | RMN15 | DEF2SVP | -1491.34956106; Eh | ||
![]() | NH2_C2_35_TS2_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1546.62955872; Eh | ||
![]() | Parent_35_TS1_MN15_def2-SVP_SMD | Ahmed, Yusef | Gaussian; 16; EM64M-G16RevA.03 | RMN15 | DEF2SVP | -1491.39098581; Eh | ||
![]() | DMA_C2_35_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.10085801; Eh | ||
![]() | DMA_C7_33_product_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1625.10942402; Eh | ||
![]() | OH_C4_33_TS1_MN15_def2-SVP | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2SVP | -1566.47524837; Eh | ||
![]() | DMA_C2-C6_35_TS2_MN15_def2-QZVPP_gas | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | RMN15 | DEF2QZVPP | -1760.65546722; Eh |
Collection's Items (Sorted by in order): 1 to 20 of 243
Discover
Method
- 227 RMN15
- 14 DLPNO-CCSD(T)
Basis
- 215 DEF2SVP
- 14 def2-QZVPP
- 14 def2-QZVPP/C
- 14 DEF2QZVPP
Stoichiometry
Calculation type
Institution