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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-16-t2-h2o 3m-tbudavephos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20196874; Eh | |||
 | 7-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-70-c2dim 3k-tbujohnphos-70-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3412.35930821; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-18-t3-boh3 9a-cbujohnphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2032.06880372; Eh | |||
 | 7-Aug-2024 | /2d-potol3/2d-potol3-00-lpdoh2 2d-potol3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2863.55715867; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-84-lig 2f-pcpt3-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -927.758712303; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-12-ts-rxt-t1 2h-pcy2tbu-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44675470; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-53-ts-ref 3d-cyjohnphos-53-ts-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.90439627; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-15-t2 9e-pcbu3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.48748654; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-06-c2-h2o 3k-tbujohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.51777335; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-15-t2 3h-ruphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.34596306; Eh |
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