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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-10-ts-c3-c4 9a-cbujohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1779.98123727; Eh | |||
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-41-p1-boh3 9e-pcbu3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.29023322; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-43-t3-lig 2e-pipr3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.43891068; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-18-t3-boh3 2f-pcpt3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.32276914; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-11-c4 3d-cyjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1937.00978525; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-05-c2 2f-pcpt3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.04424490; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-pdoac2 base-reactants-pdoac2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -583.33174044; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-15-t2 2j-ptbu3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.08487067; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-81-hc4 2j-ptbu3-81-hc4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1708.58357249; Eh | |||
 | 7-Aug-2024 | /2e-pipr3/2e-pipr3-17-ts-t2-t3 2e-pipr3-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.48317576; Eh |
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