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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-25-ts-t5-t6 2h-pcy2tbu-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.73491699; Eh | |||
![]() | 7-Aug-2024 | /3h-ruphos/3h-ruphos-20-ts-t3-t4 3h-ruphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.56539960; Eh | |||
![]() | 7-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-17-ts-t2-t3 3m-tbudavephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.17856349; Eh | |||
![]() | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4 9b-cptjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1858.49895510; Eh | |||
![]() | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-02-ts-rxt-c1 2i-ptbu2cy-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1731.13579876; Eh | |||
![]() | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-08-c3-boh3 3m-tbudavephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.22864401; Eh | |||
![]() | 6-Aug-2024 | /2g-pcy3/2g-pcy3-75-ts-hc1-hc2 2g-pcy3-75-ts-hc1-hc2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2194.58704005; Eh | |||
![]() | 7-Aug-2024 | /2g-pcy3/2g-pcy3-00-lpdoh2 2g-pcy3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485814; Eh | |||
![]() | 6-Aug-2024 | /2d-potol3/2d-potol3-01-rxt 2d-potol3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.63288879; Eh | |||
![]() | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-34-ya 3d-cyjohnphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.74405876; Eh |
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