. 2020 Apr 8;16(5):3316–3334. doi: 10.1021/acs.jctc.9b00703

Table 1. Calculated Isobaric Heat Capacities of Liquid Water^a.

potential	flexibility	c_p	c_p^cl
experiment		75.4	–
1PT or 1PT+AC
AMOEBA14	flexible	85.7^b	110.6^b
F3C	flexible	84.5^c^,^r	109.6^c^,^r
SPC/E	flexible	86.6^d^,^r	123.7^d^,^r
WATTS	flexible	72.5^e^,^r	107.3^e^,^r
SPC/E	rigid	73.0^d^,^r	87.4^d^,^r
2PT
AIMD–PBE	flexible	52.2^f^,^r	90.1^f^,^r
F3C	flexible	67.4^f^,^r	104.6^f^,^r
ReaxFF	flexible	73.0^f^,^r	108.4^f^,^r
SPC-Fw	flexible	69.3^f^,^r	109.5^f^,^r
SPC/E	rigid	76.7^f^,^r; 68^g	87.3^f^,^r; 87^g
TIP3P	rigid	58.3^f^,^r; 60^g	67.5^f^,^r; 86^g
TIP4P/2005	rigid	77.5^f^,^r; 68^g	85.5^f^,^r; 89^g
TIP4P-Ew	rigid	69.0^f^,^r; 69^g	80.8^f^,^r; 86^g
PIMD
SPC/F	flexible	59.0^h^,^r	117.2^h^,^r
SPC/F2	flexible	58.2ⁱ^,^r	117.2ⁱ^,^r
SPC-Fw	flexible	88.7^j^,^r; 79.6 ± 0.5	113.8^j^,^r
q-SPC/Fw	flexible	92.8^j^,^r	–
q-TIP4P/F	flexible	66.7^k^,^r	–
TIP4PQ/2005	rigid	75.3^l	–
GSTA
AMOEBA14^b	flexible	80.9 ± 0.7	113.5 ± 0.6
F3C^c	flexible	76.3 ± 0.7	108.4 ± 0.5
SPC-Fw^m	flexible	72.8 ± 0.6	109.3 ± 0.4
TIP3Fⁿ	flexible	72.8 ± 0.7	106.9 ± 0.6
TIP4P/2005F^o	flexible	80.1 ± 0.9	113.4 ± 0.7
TIP3P^p	rigid	75.0 ± 1.0	81.2 ± 0.9
TIP4P/2005^q	rigid	79.0 ± 0.7	87.1 ± 0.6

T = 298.15 K, p = 1 atm; all values are given in J/mol/K.

ref (42).

ref (43).

ref (44).

ref (39); 2PT.

ref (46).

ref (45); PIMD.

ref (84).

ⁱ

ref (85).

ref (28).

ref (26).

ref (86); GSTA: this work.

ref (82).

ⁿ

ref (87).

ref (88).

ref (89).

ref (90).

c_p was estimated from the given c_V as c_p = c_V + 0.8 J/mol/K.

Table 1. Calculated Isobaric Heat Capacities of Liquid Watera.