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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1 9a-cbujohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3071.26519577; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-12-ts-rxt-t1 2k-pad3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.35954780; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-13-t1 2j-ptbu3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1653.86093944; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-02-ts-rxt-c1 2h-pcy2tbu-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44004025; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-04-ts-c1-c2 2e-pipr3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.55728389; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-56-oh-ref 3d-cyjohnphos-56-oh-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1625.82134082; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-43-t3-lig 2e-pipr3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.35892730; Eh | |||
 | 6-Aug-2024 | /3l-tbumephos/3l-tbumephos-22-c5 3l-tbumephos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.49531585; Eh | |||
 | 6-Aug-2024 | /3i-xphos/3i-xphos-34-ya 3i-xphos-34-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.00235598; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-10-ts-c3-c4 3q-adjohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.08637751; Eh |
Results 1041-1050 of 5215 (Search time: 0.002 seconds).