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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | water_sp2_ts_pdpf3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3572.02205424; Eh | ||||
3-Oct-2019 | gas_sp2_ts_pdpme32_c_transnoulliu_fromDMF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.27426381; Eh | ||||
3-Oct-2019 | gas_sp2_ts_pdpme32_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.27411473; Eh | ||||
3-Oct-2019 | gas_sp2_ts_pdpme3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.14847801; Eh | ||||
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_pdpph3_c_cis2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | GEN | - |
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