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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9g-pet3/9g-pet3-06-c2-h2o 9g-pet3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1493.36922552; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-84-lig 2g-pcy3-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1044.51073339; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-00-lpdoh2 3p-me4tbuxphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3814.67056538; Eh | |||
 | 7-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-00-lpdoh2 3m-tbudavephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3062.06062043; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-56-oh-ref 3k-tbujohnphos-56-oh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1473.02803896; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-10-ts-c3-c4 3l-tbumephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.64629518; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-03-c1 2j-ptbu3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.84462361; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-06-c2-h2o 3k-tbujohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.33689576; Eh | |||
 | 6-Aug-2024 | /3r-adbrettphos/3r-adbrettphos-05-c2 3r-adbrettphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.16562640; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-15-t2 9d-mejohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1721.02584373; Eh |
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