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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Mar-2020 | /TPSSh_BS1_optimized_structures ga_tpssh_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RTPSSh | 6-31G(D,P) SDDALL GEN | -2967.09930923; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures b3l_pha_ts1x | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2742.33476792; Eh | ||||
22-Mar-2020 | /B3LYP_BS1_optimized_structures ga_b3l_dmadtsa | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D,P) SDDALL GEN | -2967.02551553; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2742.27443030; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2966.95081031; Eh | ||||
22-Mar-2020 | /M06_BS1_optimized_structures m06_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G(D,P) SDDALL GEN | -2741.23843178; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures m062_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2741.18617562; Eh | ||||
22-Mar-2020 | /M062X_BS1_optimized_structures ga_m062x_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-31G(D,P) SDDALL GEN | -2965.80086548; Eh | ||||
22-Mar-2020 | /M06HF_BS1_optimized_structures m06hf_pha_ts1ar | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2741.11788504; Eh | ||||
22-Mar-2020 | /M06HF_BS1_optimized_structures hfga_m06_dmadts | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06HF | 6-31G(D,P) SDDALL GEN | -2965.70186498; Eh |
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- 267 C-H activation
- 153 Palladium
- 147 Density functional calculations
- 133 Homogeneous catalysis
- 133 Olefination
- 112 Reaction mechanisms
- 104 Iron
- 103 Sodium
- 100 Amides
- 87 Rhodium
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