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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Mar-2018 | /Fragments-Freq H4C4_q0_m3-19 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.723602681; Eh | ||||
11-Mar-2018 | /Fragments-Freq CO_q0_m1-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -113.349050281; Eh | ||||
11-Mar-2018 | /Fragments-Freq C2_q0_m1-3 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -75.9015852566; Eh | ||||
11-Mar-2018 | /Fragments-Freq H_q0_m2-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -0.502256981542; Eh | ||||
11-Mar-2018 | /Fragments-Freq C_q0_m1-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -37.7919103024; Eh | ||||
11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-14 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -230.013941604; Eh | ||||
11-Mar-2018 | /Fragments-Freq C4H4O_q0_m1-8 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | RB3LYP | - | -230.052234101; Eh | ||||
11-Mar-2018 | /Fragments-Freq H3C4_q0_m2-5 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.093050430; Eh | ||||
11-Mar-2018 | /Fragments-Freq H3C4_q0_m4-2 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.030116340; Eh | ||||
11-Mar-2018 | /Fragments-Freq H4C4_q0_m3-14 | Alcami Pertejo, Manuel | Gaussian; 09; ES64L-G09RevD.01 | Single point TS | UB3LYP | - | -154.677092102; Eh |
Results 11-20 of 185 (Search time: 0.0 seconds).