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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Oct-2019 | gas_sp2_ts_pdpme3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpme3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcfc | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.27403078; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpph3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) 6-31G(D) SDD GEN | -3967.32119107; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpme3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.14847803; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpph32_s_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) 6-31G(D) SDD | -5003.59708064; Eh | |||
 | 3-Oct-2019 | gas_sp2_ts_pdpph3_c_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | |||
 | 3-Oct-2019 | gas_sp2_ts_pdph3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - | |||
 | 3-Oct-2019 | gas_sp2_add_pdph32_c_cis_B3LYPb | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-31+G(D,P) SDD GEN | -3617.34987439; Eh | |||
 | 3-Oct-2019 | DMF_sp2_ts_pdpme3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15736897; Eh |
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