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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-25-ts-t5-t6 3q-adjohnphos-25-ts-t5-t6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.14463828; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-07-ts-c2-c3 3k-tbujohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.50991173; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-06-c2-h2o 3l-tbumephos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.75290088; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-08-c3-boh3 3i-xphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.20143236; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-79-ts-hc3-pd0boh3 2j-ptbu3-79-ts-hc3-pd0boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1960.49001149; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-06-c2-h2o 3q-adjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2495.40995086; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-84-lig 3a-iprjohnphos-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1038.57389407; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-05-c2 2j-ptbu3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1652.11435678; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-30-ts-t2-xb 3p-me4tbuxphos-30-ts-t2-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2468.18968363; Eh | |||
 | 7-Aug-2024 | /3l-tbumephos/3l-tbumephos-17-ts-t2-t3 3l-tbumephos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2073.70535665; Eh |
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