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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-18-t3-boh3 3c-phdavephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2315.58315527; Eh | |||
 | 6-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-04-ts-c1-c2 2h-pcy2tbu-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42684307; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4 9e-pcbu3-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.45284212; Eh | |||
 | 6-Aug-2024 | /9e-pcbu3/9e-pcbu3-09-c3 9e-pcbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1474.50275852; Eh | |||
 | 7-Aug-2024 | /2k-pad3/2k-pad3-24-t5 2k-pad3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2425.67789719; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-06-int2-h2o unlig-pdoh2-06-int2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1475.71443913; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-08-c3-boh3 3b-phjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60704803; Eh | |||
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-00-lpdoh2 2j-ptbu3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2183.52923867; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-05-c2 3c-phdavephos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2236.87972354; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-02-ts-rxt-c1 9f-pcpr3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1532.48603619; Eh |
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