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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /2k-pad3/2k-pad3-19-t3 2k-pad3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.62959188; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-02-ts-rxt-c1 2f-pcpt3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07302811; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-45-p1-h2o 2f-pcpt3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2517.40876193; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-23-ts-c5-c6 3g-sphos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2415.10590649; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-05-c2 2g-pcy3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.69871215; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-13-t1 3i-xphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.00617093; Eh | |||
 | 7-Aug-2024 | /3l-tbumephos/3l-tbumephos-02-ts-rxt-c1 3l-tbumephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1997.38716302; Eh | |||
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-02-ts-rxt-c1 3q-adjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.82803000; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-59-ts-t2-t3rh 3o-tbubrettphos-59-ts-t2-t3rh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.02739569; Eh | |||
 | 6-Aug-2024 | /2i-ptbu2cy/2i-ptbu2cy-25-ts-t5-t6 2i-ptbu2cy-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1805.50723250; Eh |
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