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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-81-t6ob-1h2o/3x-tbubrettphos-81-t6ob-1h2o-orcasp 3x-tbubrettphos-81-t6ob-1h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2304.93463788; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-16-t2-h2o/9a-cbujohnphos-16-t2-h2o-orcasp 9a-cbujohnphos-16-t2-h2o-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2029.91041196; Eh
26-Jan-2025
/3i-pad3/3i-pad3-10-ts-c3-c4/3i-pad3-10-ts-c3-c4-orcasp 3i-pad3-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2170.97409159; Eh
5-May-2025
/3t-tbujohnphos/3t-tbujohnphos-6cn01-rxt/3t-tbujohnphos-6cn01-rxt-orcasp 3t_tbujohnphos_6cn01_rxt
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2048.05082706; Eh
26-Jan-2025
/3o-davephos/3o-davephos-08-c3-boh3/3o-davephos-08-c3-boh3-orcasp 3o-davephos-08-c3-boh3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2320.25656897; Eh
26-Jan-2025
/9b-cptjohnphos/9b-cptjohnphos-15-t2/9b-cptjohnphos-15-t2-orcasp 9b-cptjohnphos-15-t2-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2032.06905747; Eh
26-Jan-2025
/3n-cymephos/3n-cymephos-13-t1/3n-cymephos-13-t1-orcasp 3n-cymephos-13-t1-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2149.59537498; Eh
26-Jan-2025
/3r-xphos/3r-xphos-22-c5/3r-xphos-22-c5-orcasp 3r-xphos-22-c5-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2539.29220099; Eh
26-Jan-2025
/9a-cbujohnphos/9a-cbujohnphos-05-c2/9a-cbujohnphos-05-c2-opt 9a-cbujohnphos-05-c2-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1955.78388549; Eh
26-Jan-2025
/unlig-pdoh2/unlig-pdoh2-09-int3/unlig-pdoh2-09-int3-opt unlig-pdoh2-09-int3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-1225.32601365; Eh
Results 5041-5050 of 5927 (Search time: 0.009 seconds).
Discover
Author
5754
Ser, Cher Tian
92
Pires-Valverde, Danillo
54
Garcia, Sergio
20
Andrew, Wang
Method
2837
RPBEPBE
99
DFT
40
DLPNO-CCSD(T1)
27
ADC(2)
21
CASPT2
20
CASSCF
15
TDDFT
12
RPBE1PBE
12
TDA-FC
1
HF
.
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