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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-12-ts-rxt-t1/3q-ruphos-12-ts-rxt-t1-orcasp 3q-ruphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.58363399; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-49-t-ref/3h-ptbu3-49-t-ref-orcasp 3h-ptbu3-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1091.73281027; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-99-lig/9e-pcbu3-99-lig-orcasp 9e-pcbu3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -809.33808468; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne15-ts-et1-et2/3h-ptbu3-6cne15-ts-et1-et2-opt 3h_ptbu3_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11450990; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2/9a-cbujohnphos-14-ts-t1-t2-opt 9a-cbujohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.72426935; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-00-lpdoh2/9b-cptjohnphos-00-lpdoh2-opt 9b-cptjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2946.82043446; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-18-t3-boh3/3h-ptbu3-18-t3-boh3-opt 3h-ptbu3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1730.18662878; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-15-t2/3x-tbubrettphos-15-t2-opt 3x-tbubrettphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.91607527; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-31-xb/3x-tbubrettphos-31-xb-opt 3x-tbubrettphos-31-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2287.87817997; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-11-c4/3i-pad3-11-c4-opt 3i-pad3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.62745481; Eh |
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