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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-05-c2 3a-iprjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1879.76423008; Eh | |||
![]() | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-46-ub-ref 3k-tbujohnphos-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2794.63902341; Eh | |||
![]() | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-25-ts-t5-t6 3b-phjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2181.83723845; Eh | |||
![]() | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-49-t-ref 2j-ptbu3-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1092.96575944; Eh | |||
![]() | 7-Aug-2024 | /3c-phdavephos/3c-phdavephos-21-t4 3c-phdavephos-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.52519424; Eh | |||
![]() | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; Eh | |||
![]() | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o 9b-cptjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.61126625; Eh | |||
![]() | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-02-ts-rxt-c1 3d-cyjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72348485; Eh | |||
![]() | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-20-ts-t3-t4 3p-me4tbuxphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.42819858; Eh | |||
![]() | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-10-ts-c3-c4 3k-tbujohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.40764322; Eh |
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