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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-19-t3 2f-pcpt3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.44071466; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-84-lig 2k-pad3-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1507.54893265; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-04-ts-c1-c2 9a-cbujohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.72469228; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-43-t3-lig 9h-pme3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.65763272; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-23-ts-c5-c6 3h-ruphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.63192970; Eh | |||
 | 7-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-28-xa 3o-tbubrettphos-28-xa-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2287.85197234; Eh | |||
 | 7-Aug-2024 | /3f-davephos/3f-davephos-05-c2 3f-davephos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.49592194; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-41-p1-boh3 2e-pipr3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2230.04976878; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-41-p1-boh3 9g-pet3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1995.02828011; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-09-c3 3p-me4tbuxphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64380979; Eh |
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