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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2022 | TS3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -1666.16826046; Eh | ||||
9-Nov-2022 | CoCpOAc_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1999.71577334; Eh | ||||
9-Nov-2022 | CoCpOAc_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -1999.73115515; Eh | ||||
9-Nov-2022 | IM3 | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Single point Minimum | RPBE1PBE | DEF2SVP | -1361.21653932; Eh | ||||
9-Nov-2022 | IM1_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -2688.44835663; Eh | ||||
9-Nov-2022 | h2o | Guo, Wentao | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -76.2750969250; Eh | ||||
9-Nov-2022 | acetic_acid | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBE1PBE | DEF2SVP | -228.651093739; Eh | ||||
9-Nov-2022 | IM1_T | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UPBE1PBE | DEF2SVP | -2688.45155198; Eh | ||||
9-Nov-2022 | TS1_S | Guo, Wentao | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBE1PBE | DEF2SVP | -3360.94317637; Eh |
Results 11-19 of 19 (Search time: 0.0 seconds).