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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.38543021; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-08-c3-boh3 2h-pcy2tbu-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.79187008; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-09-c3 3h-ruphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.61831732; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-41-p1-boh3 3k-tbujohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3072.93687019; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-20-ts-t3-t4 9c-etjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.66603296; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-08-c3-boh3 3o-tbubrettphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2613.35045226; Eh | |||
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-18-t3-boh3 3m-tbudavephos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.83911545; Eh | |||
 | 6-Aug-2024 | /9h-pme3/9h-pme3-00-lpdoh2 9h-pme3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1478.45611697; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-15-t2 9c-etjohnphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.37551963; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-04-ts-int1-int2 unlig-pdoh2-04-ts-int1-int2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.03933527; Eh |
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