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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Oct-2021 | Cu_tfmvs_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3615.80121894; Eh | |||
![]() | 1-Oct-2021 | TS2_C_tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RB3LYP | TZVP | -3445.57329374; Eh | |||
![]() | 1-Oct-2021 | tfmb_9BBN_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -794.066182695; Eh | |||
![]() | 1-Oct-2021 | tfmb_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -794.064931275; Eh | |||
![]() | 1-Oct-2021 | tfmb | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -455.145214535; Eh | |||
![]() | 11-Mar-2021 | DCM_INTHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.06035680; Eh | |||
![]() | 11-Mar-2021 | DCM_TSHOMO | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -2787.05254444; Eh | |||
![]() | 11-Mar-2021 | TOL_INTCC1_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.06938374; Eh | |||
![]() | 11-Mar-2021 | TOL_INTCC3_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.12963890; Eh | |||
![]() | 11-Mar-2021 | TOL_INTCC2_BS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* 6-31G LANL2DZ GEN | -4508.07893487; Eh |
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Subject
- 379 Homogeneous catalysis
- 292 Nickel
- 259 Reaction mechanisms
- 242 Copper
- 126 Boranes
- 98 Imine Condensation
- 96 Borylation
- 91 Carbenes
- 91 Cycloaddition
- 86 Halides
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