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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Oct-2019 | ircfor_water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.32304909; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromTHF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.29269784; Eh | ||||
3-Oct-2019 | ircrev_water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall6 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.30878901; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme32_c_transnoulliu_fromDMF | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | 6-31+G(D,P) SDD | -3853.28384252; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme3_s_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759030; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme3_s_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.14479477; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme3_c_trans | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759029; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme3_c_trans2 | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.15759027; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme3_c_cis | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3392.16280097; Eh | ||||
3-Oct-2019 | water_sp2_ts_pdpme32_s_translliulliu | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28393345; Eh |
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