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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | DMF_sp2_ts_pdph3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.17863695; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdph3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3274.16172939; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpf32_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01532782; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpf32_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -4213.01532789; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdph32_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.33189772; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpf3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.01893693; Eh | ||||
30-Apr-2019 | Ms_c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2267.1392286; Eh | ||||
30-Apr-2019 | 2k_Ms | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1031.7800066; Eh | ||||
30-Apr-2019 | 1k_Ms | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -1132.190658; Eh | ||||
3-Oct-2019 | DMF_sp2_ts_pdpme3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15736898; Eh |
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Subject
- 379 Homogeneous catalysis
- 340 Copper
- 292 Nickel
- 259 Reaction mechanisms
- 236 Organometallic catalysis
- 236 Propargylic Substitution
- 210 Gold
- 206 SN2
- 206 Transition states
- 198 Alkyne trimerisation
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Method
- 3 TD-FC