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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-42-p1 2e-pipr3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1978.11842020; Eh | |||
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-44-ts-t3-p1 9e-pcbu3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.47796457; Eh | |||
 | 7-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-20-ts-t3-t4 2h-pcy2tbu-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1632.67729862; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-25-ts-t5-t6 3e-cymephos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.27777630; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-84-lig 3b-phjohnphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1265.30923624; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-05-c2 2k-pad3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.41723693; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-01-rxt 2j-ptbu3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.07843253; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-15-t2 3b-phjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.32405324; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-84-lig 9a-cbujohnphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1114.50155728; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-19-t3 3c-phdavephos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.18714391; Eh |
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