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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-13-t1 9d-mejohnphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1721.00620403; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-14-ts-t1-t2 9a-cbujohnphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.72426935; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-45-p1-h2o 2g-pcy3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2755.53707739; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-20-ts-t3-t4 2k-pad3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2173.60980141; Eh | |||
 | 6-Aug-2024 | /9a-cbujohnphos/9a-cbujohnphos-03-c1 9a-cbujohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1955.73679572; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-20-ts-t3-t4 3g-sphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2165.61844646; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-13-t1 3e-cymephos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.98356032; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-boh4 base-reactants-boh4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -327.738640023; Eh | |||
 | 6-Aug-2024 | /3j-brettphos/3j-brettphos-04-ts-c1-c2 3j-brettphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.41788400; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-05-c2 3b-phjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.34590349; Eh |
Results 1391-1400 of 5215 (Search time: 0.004 seconds).