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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
26-Jan-2025
/3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-orcasp 3h-ptbu3-11-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1476.39731375; Eh
26-Jan-2025
/9c-etjohnphos/9c-etjohnphos-41-p1-boh3/9c-etjohnphos-41-p1-boh3-opt 9c-etjohnphos-41-p1-boh3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2762.38081773; Eh
26-Jan-2025
/3s-brettphos/3s-brettphos-07-ts-c2-c3/3s-brettphos-07-ts-c2-c3-opt 3s-brettphos-07-ts-c2-c3-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization TS
RPBEPBE
DEF2SVP DEF2SVP/W06
-2770.81973553; Eh
26-Jan-2025
/3k-phjohnphos/3k-phjohnphos-03-c1/3k-phjohnphos-03-c1-opt 3k-phjohnphos-03-c1-opt
Ser, Cher Tian
Gaussian; 16; ES64L-G16RevC.01
Geometry optimization Minimum
RPBEPBE
DEF2SVP DEF2SVP/W06
-2105.54038433; Eh
5-May-2025
/3m-cyjohnphos/3m-cyjohnphos-6omee04-ts-ec1-ec2/3m-cyjohnphos-6omee04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6omee04_ts_ec1_ec2
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2458.49142217; Eh
26-Jan-2025
/3x-tbubrettphos/3x-tbubrettphos-10-ts-c3-c4/3x-tbubrettphos-10-ts-c3-c4-orcasp 3x-tbubrettphos-10-ts-c3-c4-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2361.35333929; Eh
26-Jan-2025
/9d-mejohnphos/9d-mejohnphos-17-ts-t2-t3/9d-mejohnphos-17-ts-t2-t3-orcasp 9d-mejohnphos-17-ts-t2-t3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1797.25949097; Eh
26-Jan-2025
/3b-potol3/3b-potol3-25-ts-t5-t6/3b-potol3-25-ts-t5-t6-orcasp 3b-potol3-25-ts-t5-t6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2066.73777225; Eh
26-Jan-2025
/3n-cymephos/3n-cymephos-23-ts-c5-c6/3n-cymephos-23-ts-c5-c6-orcasp 3n-cymephos-23-ts-c5-c6-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-2225.83161274; Eh
26-Jan-2025
/3e-pcy3/3e-pcy3-09-c3/3e-pcy3-09-c3-orcasp 3e-pcy3-09-c3-orcasp
Ser, Cher Tian
Orca; 5.0.3; RELEASE
Single point
-
def2-QZVPP; def2-QZVPP/C
-1708.00951666; Eh
Results 5831-5840 of 5927 (Search time: 0.004 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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